HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=22",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=20",
"results": [
{
"id": "mp-709143",
"created_at": "2022-09-04T14:40:05.413227Z",
"structure_string": "Zr8 H88 C32 N8 O8 F40\n1.0\n9.866834 0.000000 0.000000\n0.000000 10.160485 0.000000\n0.000000 0.000000 19.319171\nZr H C N O F\n8 88 32 8 8 40\ndirect\n0.091203 0.531516 0.419573 Zr\n0.591203 0.468484 0.080427 Zr\n0.908797 0.968484 0.919573 Zr\n0.408797 0.031516 0.580427 Zr\n0.908797 0.468484 0.580427 Zr\n0.408797 0.531516 0.919573 Zr\n0.091203 0.031516 0.080427 Zr\n0.591203 0.968484 0.419573 Zr\n0.143829 0.011480 0.444452 H\n0.643829 0.988520 0.055548 H\n0.856171 0.488520 0.944452 H\n0.356171 0.511480 0.555548 H\n0.856171 0.988520 0.555548 H\n0.356171 0.011480 0.944452 H\n0.143829 0.511480 0.055548 H\n0.643829 0.488520 0.444452 H\n0.967986 0.971659 0.425159 H\n0.467986 0.028341 0.074841 H\n0.032014 0.528341 0.925159 H\n0.532014 0.471659 0.574841 H\n0.032014 0.028341 0.574841 H\n0.532014 0.971659 0.925159 H\n0.967986 0.471659 0.074841 H\n0.467986 0.528341 0.425159 H\n0.019158 0.140530 0.435005 H\n0.519158 0.859470 0.064995 H\n0.980842 0.359470 0.935005 H\n0.480842 0.640530 0.564995 H\n0.980842 0.859470 0.564995 H\n0.480842 0.140530 0.935005 H\n0.019158 0.640530 0.064995 H\n0.519158 0.359470 0.435005 H\n0.223155 0.140727 0.273752 H\n0.723155 0.859273 0.226248 H\n0.776845 0.359273 0.773752 H\n0.276845 0.640727 0.726248 H\n0.776845 0.859273 0.726248 H\n0.276845 0.140727 0.773752 H\n0.223155 0.640727 0.226248 H\n0.723155 0.359273 0.273752 H\n0.292644 0.093627 0.356375 H\n0.792644 0.906373 0.143625 H\n0.707356 0.406373 0.856375 H\n0.207356 0.593627 0.643625 H\n0.707356 0.906373 0.643625 H\n0.207356 0.093627 0.856375 H\n0.292644 0.593627 0.143625 H\n0.792644 0.406373 0.356375 H\n0.180955 0.233387 0.350538 H\n0.680955 0.766613 0.149462 H\n0.819045 0.266613 0.850538 H\n0.319045 0.733387 0.649462 H\n0.819045 0.766613 0.649462 H\n0.319045 0.233387 0.850538 H\n0.180955 0.733387 0.149462 H\n0.680955 0.266613 0.350538 H\n0.137342 0.917515 0.260087 H\n0.637342 0.082485 0.239913 H\n0.862658 0.582485 0.760087 H\n0.362658 0.417515 0.739913 H\n0.862658 0.082485 0.739913 H\n0.362658 0.917515 0.760087 H\n0.137342 0.417515 0.239913 H\n0.637342 0.582485 0.260087 H\n0.026557 0.848546 0.325215 H\n0.526557 0.151454 0.174785 H\n0.973443 0.651454 0.825215 H\n0.473443 0.348546 0.674785 H\n0.973443 0.151454 0.674785 H\n0.473443 0.848546 0.825215 H\n0.026557 0.348546 0.174785 H\n0.526557 0.651454 0.325215 H\n0.201876 0.873254 0.344906 H\n0.701876 0.126746 0.155094 H\n0.798124 0.626746 0.844906 H\n0.298124 0.373254 0.655094 H\n0.798124 0.126746 0.655094 H\n0.298124 0.873254 0.844906 H\n0.201876 0.373254 0.155094 H\n0.701876 0.626746 0.344906 H\n0.964319 0.209092 0.303478 H\n0.464319 0.790908 0.196522 H\n0.035681 0.290908 0.803478 H\n0.535681 0.709092 0.696522 H\n0.035681 0.790908 0.696522 H\n0.535681 0.209092 0.803478 H\n0.964319 0.709092 0.196522 H\n0.464319 0.290908 0.303478 H\n0.879423 0.037128 0.301357 H\n0.379423 0.962872 0.198643 H\n0.120577 0.462872 0.801357 H\n0.620577 0.537128 0.698643 H\n0.120577 0.962872 0.698643 H\n0.620577 0.037128 0.801357 H\n0.879423 0.537128 0.198643 H\n0.379423 0.462872 0.301357 H\n0.050620 0.042572 0.418022 C\n0.550620 0.957428 0.081978 C\n0.949380 0.457428 0.918022 C\n0.449380 0.542572 0.581978 C\n0.949380 0.957428 0.581978 C\n0.449380 0.042572 0.918022 C\n0.050620 0.542572 0.081978 C\n0.550620 0.457428 0.418022 C\n0.205110 0.135717 0.329637 C\n0.705110 0.864283 0.170363 C\n0.794890 0.364283 0.829637 C\n0.294890 0.635717 0.670363 C\n0.794890 0.864283 0.670363 C\n0.294890 0.135717 0.829637 C\n0.205110 0.635717 0.170363 C\n0.705110 0.364283 0.329637 C\n0.115007 0.910787 0.315763 C\n0.615007 0.089213 0.184237 C\n0.884993 0.589213 0.815763 C\n0.384993 0.410787 0.684237 C\n0.884993 0.089213 0.684237 C\n0.384993 0.910787 0.815763 C\n0.115007 0.410787 0.184237 C\n0.615007 0.589213 0.315763 C\n0.966202 0.102273 0.307547 C\n0.466202 0.897727 0.192453 C\n0.033798 0.397727 0.807547 C\n0.533798 0.602273 0.692453 C\n0.033798 0.897727 0.692453 C\n0.533798 0.102273 0.807547 C\n0.966202 0.602273 0.192453 C\n0.466202 0.397727 0.307547 C\n0.084377 0.048028 0.341208 N\n0.584377 0.951972 0.158792 N\n0.915623 0.451972 0.841208 N\n0.415623 0.548028 0.658792 N\n0.915623 0.951972 0.658792 N\n0.415623 0.048028 0.841208 N\n0.084377 0.548028 0.158792 N\n0.584377 0.451972 0.341208 N\n0.240917 0.689408 0.450144 O\n0.740917 0.310592 0.049856 O\n0.759083 0.810592 0.950144 O\n0.259083 0.189408 0.549856 O\n0.759083 0.310592 0.549856 O\n0.259083 0.689408 0.950144 O\n0.240917 0.189408 0.049856 O\n0.740917 0.810592 0.450144 O\n0.937865 0.412223 0.471328 F\n0.437865 0.587777 0.028672 F\n0.062135 0.087777 0.971328 F\n0.562135 0.912223 0.528672 F\n0.062135 0.587777 0.528672 F\n0.562135 0.412223 0.971328 F\n0.937865 0.912223 0.028672 F\n0.437865 0.087777 0.471328 F\n0.222062 0.594514 0.340697 F\n0.722062 0.405486 0.159303 F\n0.777938 0.905486 0.840697 F\n0.277938 0.094514 0.659303 F\n0.777938 0.405486 0.659303 F\n0.277938 0.594514 0.840697 F\n0.222062 0.094514 0.159303 F\n0.722062 0.905486 0.340697 F\n0.960557 0.672359 0.391716 F\n0.460557 0.327641 0.108284 F\n0.039443 0.827641 0.891716 F\n0.539443 0.172359 0.608284 F\n0.039443 0.327641 0.608284 F\n0.539443 0.672359 0.891716 F\n0.960557 0.172359 0.108284 F\n0.460557 0.827641 0.391716 F\n0.247613 0.421890 0.455357 F\n0.747613 0.578110 0.044643 F\n0.752387 0.078110 0.955357 F\n0.252387 0.921890 0.544643 F\n0.752387 0.578110 0.544643 F\n0.252387 0.421890 0.955357 F\n0.247613 0.921890 0.044643 F\n0.747613 0.078110 0.455357 F\n0.034515 0.402459 0.344242 F\n0.534515 0.597541 0.155758 F\n0.965485 0.097541 0.844242 F\n0.465485 0.902459 0.655758 F\n0.965485 0.597541 0.655758 F\n0.465485 0.402459 0.844242 F\n0.034515 0.902459 0.155758 F\n0.534515 0.097541 0.344242 F\n",
"nsites": 184,
"nelements": 6,
"elements": [
"Zr",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Zr",
"density": 1.8886304012548025,
"density_atomic": 0.09500294664364399,
"volume": 1936.7820315109163,
"volume_molar": 6.338898921302986,
"formula_full": "Zr8 H88 C32 N8 O8 F40",
"formula_reduced": "ZrH11C4NOF5",
"formula_anonymous": "ABCD4E5F11",
"energy": -1024.44440468,
"energy_per_atom": -5.567632634130434,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -997.58040468,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.6589806,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.595000Z",
"spacegroup": 61
},
{
"id": "mp-738726",
"created_at": "2022-09-04T14:42:58.410331Z",
"structure_string": "Zr4 H64 C20 N8 O12 F16\n1.0\n4.909443 -8.392503 0.000000\n4.909443 8.392503 0.000000\n0.000000 0.000000 15.298615\nZr H C N O F\n4 64 20 8 12 16\ndirect\n0.409534 0.400381 0.603995 Zr\n0.599619 0.590466 0.396005 Zr\n0.909534 0.900381 0.896005 Zr\n0.099619 0.090466 0.103995 Zr\n0.362012 0.321491 0.790251 H\n0.678509 0.637988 0.209749 H\n0.862012 0.821491 0.709749 H\n0.178509 0.137988 0.290251 H\n0.200721 0.183144 0.749810 H\n0.816856 0.799279 0.250190 H\n0.700721 0.683144 0.750190 H\n0.316856 0.299279 0.249810 H\n0.535768 0.515868 0.908283 H\n0.484132 0.464232 0.091717 H\n0.035768 0.015868 0.591717 H\n0.984132 0.964232 0.408283 H\n0.410572 0.508990 0.847149 H\n0.491010 0.589428 0.152851 H\n0.910572 0.008990 0.652851 H\n0.991010 0.089428 0.347149 H\n0.032389 0.308358 0.621341 H\n0.691642 0.967611 0.378659 H\n0.532389 0.808358 0.878659 H\n0.191642 0.467611 0.121341 H\n0.943730 0.323295 0.522678 H\n0.676705 0.056270 0.477322 H\n0.443730 0.823295 0.977322 H\n0.176705 0.556270 0.022678 H\n0.848014 0.310551 0.624080 H\n0.689449 0.151986 0.375920 H\n0.348014 0.810551 0.875920 H\n0.189449 0.651986 0.124080 H\n0.027555 0.731352 0.567239 H\n0.268648 0.972445 0.432761 H\n0.527555 0.231352 0.932761 H\n0.768648 0.472445 0.067239 H\n0.856456 0.574941 0.616941 H\n0.425059 0.143544 0.383059 H\n0.356456 0.074941 0.883059 H\n0.925059 0.643544 0.116941 H\n0.904138 0.555825 0.507665 H\n0.444175 0.095862 0.492335 H\n0.404138 0.055825 0.992335 H\n0.944175 0.595862 0.007665 H\n0.499761 0.792000 0.585588 H\n0.208000 0.500239 0.414412 H\n0.999761 0.292000 0.914412 H\n0.708000 0.000239 0.085588 H\n0.509669 0.849735 0.697102 H\n0.150265 0.490331 0.302898 H\n0.009669 0.349735 0.802898 H\n0.650265 0.990331 0.197102 H\n0.494531 0.969100 0.613033 H\n0.030900 0.505469 0.386967 H\n0.994531 0.469100 0.886967 H\n0.530900 0.005469 0.113033 H\n0.092666 0.763271 0.702021 H\n0.236729 0.907334 0.297979 H\n0.592666 0.263271 0.797979 H\n0.736729 0.407334 0.202021 H\n0.236404 0.948461 0.657142 H\n0.051539 0.763596 0.342858 H\n0.736404 0.448461 0.842858 H\n0.551539 0.263596 0.157142 H\n0.278799 0.872783 0.753101 H\n0.127217 0.721201 0.246899 H\n0.778799 0.372783 0.746899 H\n0.627217 0.221201 0.253101 H\n0.205489 0.606015 0.614169 C\n0.393985 0.794511 0.385831 C\n0.705489 0.106015 0.885832 C\n0.893985 0.294511 0.114168 C\n0.963511 0.358012 0.592003 C\n0.641988 0.036489 0.407997 C\n0.463511 0.858012 0.907997 C\n0.141988 0.536489 0.092003 C\n0.955052 0.603343 0.572151 C\n0.396657 0.044948 0.427849 C\n0.455052 0.103343 0.927849 C\n0.896657 0.544948 0.072151 C\n0.457128 0.847149 0.632859 C\n0.152851 0.542872 0.367141 C\n0.957128 0.347149 0.867141 C\n0.652851 0.042872 0.132859 C\n0.218231 0.839967 0.689539 C\n0.160033 0.781769 0.310461 C\n0.718231 0.339967 0.810461 C\n0.660033 0.281769 0.189539 C\n0.047297 0.529531 0.601116 N\n0.470469 0.952703 0.398884 N\n0.547297 0.029531 0.898884 N\n0.970469 0.452703 0.101116 N\n0.284854 0.760733 0.637362 N\n0.239267 0.715146 0.362638 N\n0.784854 0.260733 0.862638 N\n0.739267 0.215146 0.137362 N\n0.281813 0.530757 0.603851 O\n0.469243 0.718187 0.396149 O\n0.781813 0.030757 0.896149 O\n0.969243 0.218187 0.103851 O\n0.304999 0.275268 0.734774 O\n0.724732 0.695001 0.265226 O\n0.804999 0.775268 0.765226 O\n0.224732 0.195001 0.234774 O\n0.431271 0.439783 0.884165 O\n0.560217 0.568729 0.115835 O\n0.931271 0.939783 0.615835 O\n0.060217 0.068729 0.384165 O\n0.538483 0.545693 0.705896 F\n0.454307 0.461517 0.294104 F\n0.038483 0.045693 0.794104 F\n0.954307 0.961517 0.205896 F\n0.203713 0.202481 0.577614 F\n0.797519 0.796287 0.422386 F\n0.703713 0.702481 0.922386 F\n0.297519 0.296287 0.077614 F\n0.535319 0.290503 0.601398 F\n0.709497 0.464681 0.398602 F\n0.035319 0.790503 0.898602 F\n0.209497 0.964681 0.101398 F\n0.602918 0.603216 0.539156 F\n0.396784 0.397082 0.460844 F\n0.102918 0.103216 0.960844 F\n0.896784 0.897082 0.039156 F\n",
"nsites": 124,
"nelements": 6,
"elements": [
"Zr",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-Zr",
"density": 1.682873311576696,
"density_atomic": 0.09835939454726583,
"volume": 1260.682831271524,
"volume_molar": 6.122588277122942,
"formula_full": "Zr4 H64 C20 N8 O12 F16",
"formula_reduced": "ZrH16C5N2O3F4",
"formula_anonymous": "AB2C3D4E5F16",
"energy": -726.23368283,
"energy_per_atom": -5.856723248629033,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -707.70968283,
"band_gap": 3.7171,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0080728,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.259000Z",
"spacegroup": 41
},
{
"id": "mp-738680",
"created_at": "2022-09-04T14:41:08.608865Z",
"structure_string": "Zr4 H108 C32 N8 Cl20 O8\n1.0\n7.316827 0.000000 0.000000\n0.000000 14.713841 0.000000\n0.000000 0.000000 19.749574\nZr H C N Cl O\n4 108 32 8 20 8\ndirect\n0.724354 0.025763 0.351782 Zr\n0.775646 0.974237 0.851782 Zr\n0.224354 0.474237 0.648218 Zr\n0.275646 0.525763 0.148218 Zr\n0.942569 0.969803 0.468975 H\n0.557431 0.030197 0.968975 H\n0.442569 0.530197 0.531025 H\n0.057431 0.469803 0.031025 H\n0.791402 0.134930 0.101822 H\n0.708598 0.865070 0.601822 H\n0.291402 0.365070 0.898178 H\n0.208598 0.634930 0.398178 H\n0.442439 0.434687 0.404618 H\n0.057561 0.565313 0.904618 H\n0.942439 0.065313 0.595382 H\n0.557561 0.934687 0.095382 H\n0.066807 0.070890 0.138680 H\n0.433193 0.929110 0.638680 H\n0.566807 0.429110 0.861320 H\n0.933193 0.570890 0.361320 H\n0.192962 0.167342 0.107693 H\n0.307038 0.832658 0.607693 H\n0.692962 0.332658 0.892307 H\n0.807038 0.667342 0.392307 H\n0.078062 0.092525 0.049585 H\n0.421938 0.907475 0.549585 H\n0.578062 0.407475 0.950415 H\n0.921938 0.592525 0.450415 H\n0.947172 0.186120 0.211372 H\n0.552828 0.813880 0.711372 H\n0.447172 0.313880 0.788628 H\n0.052828 0.686120 0.288628 H\n0.751628 0.247670 0.180626 H\n0.748372 0.752330 0.680626 H\n0.251628 0.252330 0.819374 H\n0.248372 0.747670 0.319374 H\n0.979029 0.291661 0.167253 H\n0.520971 0.708339 0.667253 H\n0.479029 0.208339 0.832747 H\n0.020971 0.791661 0.332747 H\n0.754428 0.280618 0.052427 H\n0.745572 0.719382 0.552427 H\n0.254428 0.219382 0.947573 H\n0.245572 0.780618 0.447573 H\n0.882775 0.204116 0.999188 H\n0.617225 0.795884 0.499188 H\n0.382775 0.295884 0.000812 H\n0.117225 0.704116 0.500812 H\n0.998099 0.291468 0.046595 H\n0.501901 0.708532 0.546595 H\n0.498099 0.208532 0.953405 H\n0.001901 0.791468 0.453405 H\n0.188723 0.944773 0.361583 H\n0.311277 0.055227 0.861583 H\n0.688723 0.555227 0.638417 H\n0.811277 0.444773 0.138417 H\n0.232970 0.960172 0.450253 H\n0.267030 0.039828 0.950253 H\n0.732970 0.539828 0.549747 H\n0.767030 0.460172 0.049747 H\n0.197719 0.056578 0.396726 H\n0.302281 0.943422 0.896726 H\n0.697719 0.443422 0.603274 H\n0.802281 0.556578 0.103274 H\n0.252199 0.076410 0.272369 H\n0.247801 0.923590 0.772369 H\n0.752199 0.423590 0.727631 H\n0.747801 0.576410 0.227631 H\n0.413252 0.096397 0.204942 H\n0.086748 0.903603 0.704942 H\n0.913252 0.403603 0.795058 H\n0.586748 0.596397 0.295058 H\n0.372821 0.182029 0.267453 H\n0.127179 0.817971 0.767453 H\n0.872821 0.317971 0.732547 H\n0.627179 0.682029 0.232547 H\n0.224237 0.339975 0.344476 H\n0.275763 0.660025 0.844476 H\n0.724237 0.160025 0.655524 H\n0.775763 0.839975 0.155524 H\n0.226864 0.319226 0.434028 H\n0.273136 0.680774 0.934028 H\n0.726864 0.180774 0.565972 H\n0.773136 0.819226 0.065972 H\n0.339749 0.241609 0.377618 H\n0.160251 0.758391 0.877618 H\n0.839749 0.258391 0.622382 H\n0.660251 0.741609 0.122382 H\n0.692832 0.418552 0.334222 H\n0.807168 0.581448 0.834222 H\n0.192832 0.081448 0.665778 H\n0.307168 0.918552 0.165778 H\n0.489583 0.390075 0.287782 H\n0.010417 0.609925 0.787782 H\n0.989583 0.109925 0.712218 H\n0.510417 0.890075 0.212218 H\n0.639249 0.301375 0.318812 H\n0.860751 0.698625 0.818812 H\n0.139249 0.198625 0.681188 H\n0.360751 0.801375 0.181188 H\n0.722144 0.367670 0.450291 H\n0.777856 0.632330 0.950291 H\n0.222144 0.132330 0.549709 H\n0.277856 0.867670 0.049709 H\n0.609139 0.259207 0.445562 H\n0.890861 0.740793 0.945562 H\n0.109139 0.240793 0.554438 H\n0.390861 0.759207 0.054438 H\n0.516938 0.347824 0.498403 H\n0.983062 0.652176 0.998403 H\n0.016938 0.152176 0.501597 H\n0.483062 0.847824 0.001597 H\n0.073053 0.123905 0.099772 C\n0.426947 0.876095 0.599772 C\n0.573053 0.376095 0.900228 C\n0.926947 0.623905 0.400228 C\n0.894849 0.230028 0.170933 C\n0.605151 0.769972 0.670933 C\n0.394849 0.269972 0.829067 C\n0.105151 0.730028 0.329067 C\n0.883479 0.243599 0.046381 C\n0.616521 0.756401 0.546381 C\n0.383479 0.256401 0.953619 C\n0.116521 0.743599 0.453619 C\n0.157712 0.985880 0.406359 C\n0.342288 0.014120 0.906359 C\n0.657712 0.514120 0.593641 C\n0.842288 0.485880 0.093641 C\n0.383730 0.108094 0.258915 C\n0.116270 0.891906 0.758915 C\n0.883730 0.391906 0.741085 C\n0.616270 0.608094 0.241085 C\n0.304227 0.312962 0.386808 C\n0.195773 0.687038 0.886808 C\n0.804227 0.187038 0.613192 C\n0.695773 0.812962 0.113192 C\n0.581782 0.369066 0.328640 C\n0.918218 0.630934 0.828640 C\n0.081782 0.130934 0.671360 C\n0.418218 0.869066 0.171360 C\n0.589615 0.332907 0.451146 C\n0.910385 0.667093 0.951146 C\n0.089615 0.167093 0.548854 C\n0.410385 0.832907 0.048854 C\n0.903953 0.180063 0.104918 N\n0.596047 0.819937 0.604918 N\n0.403953 0.319937 0.895082 N\n0.096047 0.680063 0.395082 N\n0.476666 0.366202 0.393285 N\n0.023334 0.633798 0.893285 N\n0.976666 0.133798 0.606715 N\n0.523334 0.866202 0.106715 N\n0.899968 0.173474 0.351681 Cl\n0.600032 0.826526 0.851681 Cl\n0.399968 0.326526 0.648319 Cl\n0.100032 0.673474 0.148319 Cl\n0.600561 0.866103 0.367058 Cl\n0.899439 0.133897 0.867058 Cl\n0.100561 0.633897 0.632942 Cl\n0.399439 0.366103 0.132942 Cl\n0.911060 0.967616 0.253895 Cl\n0.588940 0.032384 0.753895 Cl\n0.411060 0.532384 0.746105 Cl\n0.088940 0.467616 0.246105 Cl\n0.593575 0.066585 0.465650 Cl\n0.906425 0.933415 0.965650 Cl\n0.093575 0.433415 0.534350 Cl\n0.406425 0.566585 0.034350 Cl\n0.948575 0.932262 0.572347 Cl\n0.551425 0.067738 0.072347 Cl\n0.448575 0.567738 0.427653 Cl\n0.051425 0.432262 0.927653 Cl\n0.525153 0.071377 0.298247 O\n0.974847 0.928623 0.798247 O\n0.025153 0.428623 0.701753 O\n0.474847 0.571377 0.201753 O\n0.963905 0.980552 0.419756 O\n0.536095 0.019448 0.919756 O\n0.463905 0.519448 0.580244 O\n0.036095 0.480552 0.080244 O\n",
"nsites": 180,
"nelements": 6,
"elements": [
"Zr",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Zr",
"density": 1.4113992165959828,
"density_atomic": 0.08465759516662649,
"volume": 2126.2120621985155,
"volume_molar": 7.113526846760742,
"formula_full": "Zr4 H108 C32 N8 Cl20 O8",
"formula_reduced": "ZrH27C8N2Cl5O2",
"formula_anonymous": "AB2C2D5E8F27",
"energy": -948.69481783,
"energy_per_atom": -5.270526765722223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -928.03081783,
"band_gap": 3.926,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003181,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.577000Z",
"spacegroup": 19
},
{
"id": "mp-569292",
"created_at": "2022-09-04T14:42:08.648394Z",
"structure_string": "Zr4 Cu4 H32 C8 N4 Cl24\n1.0\n9.807090 0.000000 0.000000\n0.000000 10.669302 0.000000\n0.000000 4.273213 11.902918\nZr Cu H C N Cl\n4 4 32 8 4 24\ndirect\n0.752856 0.250530 0.500662 Zr\n0.247144 0.749470 0.499338 Zr\n0.747144 0.250530 0.000662 Zr\n0.252856 0.749470 0.999338 Zr\n0.299609 0.744330 0.260750 Cu\n0.200391 0.744330 0.760750 Cu\n0.799609 0.255670 0.239250 Cu\n0.700391 0.255670 0.739250 Cu\n0.607065 0.616023 0.702920 H\n0.842830 0.673673 0.362832 H\n0.625848 0.825569 0.556607 H\n0.713263 0.787858 0.285341 H\n0.157170 0.326327 0.637168 H\n0.342830 0.326327 0.137168 H\n0.786737 0.787858 0.785341 H\n0.892935 0.616023 0.202920 H\n0.726228 0.601997 0.223686 H\n0.374152 0.174431 0.443393 H\n0.273772 0.398003 0.776314 H\n0.392935 0.383977 0.297080 H\n0.657170 0.673673 0.862832 H\n0.286737 0.212142 0.714659 H\n0.692393 0.819795 0.075549 H\n0.107065 0.383977 0.797080 H\n0.776746 0.698836 0.027386 H\n0.109672 0.177407 0.748619 H\n0.226228 0.398003 0.276314 H\n0.125848 0.174431 0.943393 H\n0.723254 0.698836 0.527386 H\n0.307607 0.180205 0.924451 H\n0.807607 0.819795 0.575549 H\n0.773772 0.601997 0.723686 H\n0.276746 0.301164 0.472614 H\n0.390328 0.177407 0.248619 H\n0.192393 0.180205 0.424451 H\n0.213263 0.212142 0.214659 H\n0.890328 0.822593 0.251381 H\n0.223254 0.301164 0.972614 H\n0.609672 0.822593 0.751381 H\n0.874152 0.825569 0.056607 H\n0.313301 0.255780 0.219114 C\n0.186699 0.255780 0.719114 C\n0.813301 0.744220 0.280886 C\n0.715121 0.760549 0.580763 C\n0.686699 0.744220 0.780886 C\n0.284879 0.239451 0.419237 C\n0.215121 0.239451 0.919237 C\n0.784879 0.760549 0.080763 C\n0.195399 0.329170 0.800750 N\n0.695399 0.670830 0.699250 N\n0.304601 0.329170 0.300750 N\n0.804601 0.670830 0.199250 N\n0.080841 0.917286 0.406480 Cl\n0.161312 0.598324 0.395477 Cl\n0.573114 0.148221 0.645364 Cl\n0.426886 0.851779 0.354636 Cl\n0.427930 0.645180 0.155524 Cl\n0.073114 0.851779 0.854636 Cl\n0.663053 0.115162 0.386528 Cl\n0.838688 0.401676 0.604523 Cl\n0.836947 0.115162 0.886528 Cl\n0.336947 0.884838 0.613472 Cl\n0.927930 0.354820 0.344476 Cl\n0.163053 0.884838 0.113472 Cl\n0.580841 0.082714 0.093520 Cl\n0.072070 0.645180 0.655524 Cl\n0.419159 0.917286 0.906480 Cl\n0.096251 0.563782 0.105330 Cl\n0.919159 0.082714 0.593520 Cl\n0.903749 0.436218 0.894670 Cl\n0.572070 0.354820 0.844476 Cl\n0.338688 0.598324 0.895477 Cl\n0.596251 0.436218 0.394670 Cl\n0.661312 0.401676 0.104523 Cl\n0.926886 0.148221 0.145364 Cl\n0.403749 0.563782 0.605330 Cl\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Zr",
"Cu",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N-Zr",
"density": 2.205660206055684,
"density_atomic": 0.06102165489914021,
"volume": 1245.4595032798895,
"volume_molar": 9.868858473198916,
"formula_full": "Zr4 Cu4 H32 C8 N4 Cl24",
"formula_reduced": "ZrCuH8C2NCl6",
"formula_anonymous": "ABCD2E6F8",
"energy": -383.81349907999993,
"energy_per_atom": -5.050177619473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.63349908,
"band_gap": 1.8752,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0090158,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.868000Z",
"spacegroup": 14
},
{
"id": "mp-1178630",
"created_at": "2022-09-04T14:42:02.943542Z",
"structure_string": "Zr6 B1 H42 C12 I13 O12\n1.0\n7.245881 -9.173755 0.000000\n7.245881 9.173755 0.000000\n-4.368689 0.000000 10.843207\nZr B H C I O\n6 1 42 12 13 12\ndirect\n0.018082 0.781862 0.881801 Zr\n0.781862 0.881801 0.018082 Zr\n0.881801 0.018082 0.781862 Zr\n0.981918 0.218138 0.118199 Zr\n0.218138 0.118199 0.981918 Zr\n0.118199 0.981918 0.218138 Zr\n0.000000 0.000000 0.000000 B\n0.732966 0.459392 0.594615 H\n0.459392 0.594615 0.732966 H\n0.594615 0.732966 0.459392 H\n0.267034 0.540608 0.405385 H\n0.540608 0.405385 0.267034 H\n0.405385 0.267034 0.540608 H\n0.205933 0.577957 0.824993 H\n0.577957 0.824993 0.205933 H\n0.824993 0.205933 0.577957 H\n0.794067 0.422043 0.175007 H\n0.422043 0.175007 0.794067 H\n0.175007 0.794067 0.422043 H\n0.066302 0.465674 0.718305 H\n0.465674 0.718305 0.066302 H\n0.718305 0.066302 0.465674 H\n0.933698 0.534326 0.281695 H\n0.534326 0.281695 0.933698 H\n0.281695 0.933698 0.534326 H\n0.094291 0.491625 0.880893 H\n0.491625 0.880893 0.094291 H\n0.880893 0.094291 0.491625 H\n0.905709 0.508375 0.119107 H\n0.508375 0.119107 0.905709 H\n0.119107 0.905709 0.508375 H\n0.825994 0.486910 0.440195 H\n0.486910 0.440195 0.825994 H\n0.440195 0.825994 0.486910 H\n0.174006 0.513090 0.559805 H\n0.513090 0.559805 0.174006 H\n0.559805 0.174006 0.513090 H\n0.722719 0.335051 0.402367 H\n0.335051 0.402367 0.722719 H\n0.402367 0.722719 0.335051 H\n0.277281 0.664949 0.597633 H\n0.664949 0.597633 0.277281 H\n0.597633 0.277281 0.664949 H\n0.885349 0.364049 0.465008 H\n0.364049 0.465008 0.885349 H\n0.465008 0.885349 0.364049 H\n0.114651 0.635951 0.534992 H\n0.635951 0.534992 0.114651 H\n0.534992 0.114651 0.635951 H\n0.106542 0.536209 0.809181 C\n0.536209 0.809181 0.106542 C\n0.809181 0.106542 0.536209 C\n0.893458 0.463791 0.190819 C\n0.463791 0.190819 0.893458 C\n0.190819 0.893458 0.463791 C\n0.808660 0.402524 0.468926 C\n0.402524 0.468926 0.808660 C\n0.468926 0.808660 0.402524 C\n0.191340 0.597476 0.531074 C\n0.597476 0.531074 0.191340 C\n0.531074 0.191340 0.597476 C\n0.143921 0.742108 0.111849 I\n0.742108 0.111849 0.143921 I\n0.111849 0.143921 0.742108 I\n0.856079 0.257892 0.888151 I\n0.257892 0.888151 0.856079 I\n0.888151 0.856079 0.257892 I\n0.781261 0.635048 0.893165 I\n0.635048 0.893165 0.781261 I\n0.893165 0.781261 0.635048 I\n0.218739 0.364952 0.106835 I\n0.364952 0.106835 0.218739 I\n0.106835 0.218739 0.364952 I\n0.500000 0.500000 0.500000 I\n0.047127 0.628237 0.814466 O\n0.628237 0.814466 0.047127 O\n0.814466 0.047127 0.628237 O\n0.952873 0.371763 0.185534 O\n0.371763 0.185534 0.952873 O\n0.185534 0.952873 0.371763 O\n0.803062 0.427638 0.592765 O\n0.427638 0.592765 0.803062 O\n0.592765 0.803062 0.427638 O\n0.196938 0.572362 0.407236 O\n0.572362 0.407235 0.196938 O\n0.407235 0.196938 0.572362 O\n",
"nsites": 86,
"nelements": 6,
"elements": [
"Zr",
"B",
"H",
"C",
"I",
"O"
],
"chemical_system": "B-C-H-I-O-Zr",
"density": 2.979293584927582,
"density_atomic": 0.05965850584769038,
"volume": 1441.5379463166594,
"volume_molar": 10.094353980930519,
"formula_full": "Zr6 B1 H42 C12 I13 O12",
"formula_reduced": "Zr6BH42C12I13O12",
"formula_anonymous": "AB6C12D12E13F42",
"energy": -450.30846673,
"energy_per_atom": -5.236144961976745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.06446673,
"band_gap": 1.1426,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.713000Z",
"spacegroup": 148
},
{
"id": "mp-1217377",
"created_at": "2022-09-04T14:39:39.058724Z",
"structure_string": "Zn15 Te5 As2 P8 Pb15 O70\n1.0\n0.000037 0.000128 -5.278915\n-4.290543 -7.430918 0.000202\n-30.029226 22.290111 -0.000291\nZn Te As P Pb O\n15 5 2 8 15 70\ndirect\n0.500272 0.749527 0.000125 Zn\n0.499984 0.349435 0.200000 Zn\n0.500026 0.949395 0.399987 Zn\n0.503260 0.553784 0.598574 Zn\n0.503658 0.153871 0.798697 Zn\n0.500027 0.700270 0.149883 Zn\n0.500095 0.300224 0.349870 Zn\n0.500025 0.900215 0.549776 Zn\n0.503613 0.503354 0.751541 Zn\n0.503589 0.103421 0.951657 Zn\n0.499618 0.150423 0.050221 Zn\n0.499975 0.750384 0.250127 Zn\n0.499933 0.350397 0.450094 Zn\n0.503913 0.942754 0.649656 Zn\n0.503639 0.542772 0.849777 Zn\n0.000064 0.999899 0.000195 Te\n-0.000005 0.600006 0.200015 Te\n0.000010 0.199984 0.399941 Te\n0.000163 0.800100 0.599828 Te\n0.000205 0.399837 0.799979 Te\n0.462089 0.333345 0.666607 As\n0.462244 0.933293 0.866693 As\n0.540967 0.066688 0.133339 P\n0.540745 0.666700 0.333336 P\n0.541062 0.266424 0.533170 P\n0.541115 0.866603 0.733324 P\n0.540940 0.466932 0.933485 P\n0.459140 0.533308 0.066689 P\n0.459068 0.133318 0.266646 P\n0.458993 0.733368 0.466645 P\n0.999848 0.358657 0.119552 Pb\n0.000216 0.958625 0.319532 Pb\n0.999682 0.558799 0.519327 Pb\n0.001911 0.156957 0.719678 Pb\n0.002056 0.756951 0.919916 Pb\n0.999929 0.002165 0.200000 Pb\n0.000087 0.602233 0.400015 Pb\n0.002125 0.201852 0.599392 Pb\n0.001963 0.802357 0.799593 Pb\n0.999862 0.402743 0.000203 Pb\n0.000050 0.839049 0.080512 Pb\n0.000068 0.439021 0.280464 Pb\n0.000099 0.038958 0.480405 Pb\n0.001771 0.640873 0.680698 Pb\n0.002017 0.240918 0.880796 Pb\n0.249255 0.066712 0.133348 O\n0.249455 0.666710 0.333336 O\n0.249373 0.266908 0.533257 O\n0.249821 0.866699 0.733332 O\n0.249736 0.466491 0.933414 O\n0.750695 0.533225 0.066683 O\n0.750692 0.133307 0.266653 O\n0.750748 0.733418 0.466644 O\n0.786177 0.333363 0.666636 O\n0.786134 0.933194 0.866690 O\n0.788648 0.858405 0.024775 O\n0.788732 0.458469 0.224644 O\n0.788768 0.058407 0.424624 O\n0.787742 0.659552 0.624549 O\n0.787696 0.259500 0.824697 O\n0.788715 0.563023 0.156921 O\n0.788819 0.162972 0.356901 O\n0.787113 0.762441 0.556868 O\n0.787711 0.362375 0.757089 O\n0.789288 0.963055 0.957139 O\n0.787239 0.178357 0.018406 O\n0.788710 0.778510 0.218457 O\n0.788746 0.378480 0.418439 O\n0.789174 0.978204 0.618281 O\n0.787665 0.578053 0.818238 O\n0.211028 0.006108 0.043266 O\n0.211254 0.606128 0.243097 O\n0.211259 0.206091 0.443080 O\n0.210365 0.804567 0.642842 O\n0.210214 0.404614 0.843025 O\n0.211233 0.433882 0.175367 O\n0.211273 0.033810 0.375366 O\n0.210063 0.634857 0.574734 O\n0.210148 0.234710 0.775115 O\n0.211285 0.833736 0.975740 O\n0.211277 0.760068 0.181548 O\n0.211280 0.360021 0.381535 O\n0.211156 0.959373 0.581238 O\n0.210196 0.560651 0.781882 O\n0.210341 0.161381 0.982199 O\n0.655254 0.087446 0.095450 O\n0.655257 0.687421 0.295413 O\n0.655166 0.287056 0.495288 O\n0.655781 0.886918 0.695474 O\n0.655828 0.487323 0.895630 O\n0.655260 0.202464 0.160240 O\n0.655306 0.802415 0.360231 O\n0.656484 0.402076 0.559978 O\n0.655885 0.002349 0.760097 O\n0.654561 0.602780 0.960355 O\n0.655166 0.910195 0.144359 O\n0.655249 0.510126 0.344339 O\n0.654508 0.109976 0.544219 O\n0.655731 0.710736 0.744406 O\n0.656424 0.310925 0.944553 O\n0.344791 0.642055 0.039796 O\n0.344782 0.242165 0.239762 O\n0.344732 0.842184 0.439741 O\n0.327623 0.452038 0.637359 O\n0.327643 0.051902 0.837410 O\n0.344834 0.591998 0.104606 O\n0.344749 0.191975 0.304569 O\n0.344668 0.791950 0.504515 O\n0.327618 0.397102 0.707930 O\n0.327788 0.997134 0.908028 O\n0.344674 0.365836 0.055686 O\n0.344754 0.965790 0.255641 O\n0.344874 0.565785 0.455629 O\n0.327728 0.150901 0.654608 O\n0.327549 0.750960 0.854672 O\n",
"nsites": 115,
"nelements": 6,
"elements": [
"Zn",
"Te",
"As",
"P",
"Pb",
"O"
],
"chemical_system": "As-O-P-Pb-Te-Zn",
"density": 6.162045048646028,
"density_atomic": 0.068337675731843,
"volume": 1682.8198906158284,
"volume_molar": 8.812328917405496,
"formula_full": "Zn15 Te5 As2 P8 Pb15 O70",
"formula_reduced": "Zn15Te5As2P8(Pb3O14)5",
"formula_anonymous": "A2B5C8D15E15F70",
"energy": -721.46999097,
"energy_per_atom": -6.273652095391305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -673.37999097,
"band_gap": 3.1867,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.533000Z",
"spacegroup": 1
},
{
"id": "mp-1216341",
"created_at": "2022-09-04T14:42:57.489911Z",
"structure_string": "Zn9 Si2 Te3 P4 Pb9 O42\n1.0\n-4.278911 7.411290 0.000000\n-4.283573 -7.413982 -5.263790\n-4.278530 -7.411071 10.519402\nZn Si Te P Pb O\n9 2 3 4 9 42\ndirect\n0.999778 0.666592 0.082104 Zn\n0.000451 0.331564 0.417320 Zn\n0.999709 0.998920 0.749169 Zn\n0.748293 0.167370 0.832420 Zn\n0.749129 0.833333 0.166667 Zn\n0.748503 0.499297 0.500913 Zn\n0.251567 0.335102 0.916014 Zn\n0.251081 0.000075 0.251229 Zn\n0.251620 0.667747 0.584164 Zn\n0.666973 0.404755 0.929383 Si\n0.332835 0.261912 0.403950 Si\n0.999966 0.333333 0.666667 Te\n0.000194 0.000311 0.000110 Te\n0.999773 0.666356 0.333223 Te\n0.666391 0.070501 0.262722 P\n0.666675 0.736934 0.595870 P\n0.333167 0.596166 0.070611 P\n0.333872 0.929732 0.737464 P\n0.592330 0.068884 0.530297 Pb\n0.598586 0.725125 0.866600 Pb\n0.596427 0.397025 0.198707 Pb\n0.006861 0.941541 0.466734 Pb\n0.993149 0.597783 0.803036 Pb\n0.000695 0.269642 0.134626 Pb\n0.406365 0.004395 0.000425 Pb\n0.401545 0.662272 0.332908 Pb\n0.404144 0.333333 0.666667 Pb\n0.666365 0.639325 0.693557 O\n0.667089 0.299678 0.034158 O\n0.666133 0.972970 0.359979 O\n0.333483 0.027342 0.639776 O\n0.333185 0.693697 0.973354 O\n0.333252 0.366988 0.299176 O\n0.475675 0.736126 0.538724 O\n0.466820 0.404164 0.869118 O\n0.475524 0.069734 0.204679 O\n0.800077 0.901439 0.622044 O\n0.806140 0.578534 0.955364 O\n0.798663 0.235906 0.288159 O\n0.723426 0.685917 0.513400 O\n0.727453 0.351441 0.842615 O\n0.725381 0.020249 0.180595 O\n0.200825 0.930541 0.794609 O\n0.201110 0.596932 0.128655 O\n0.193538 0.262503 0.464215 O\n0.524109 0.980749 0.819934 O\n0.524537 0.646418 0.152738 O\n0.533397 0.315226 0.490718 O\n0.276593 0.765227 0.711290 O\n0.274597 0.430761 0.045174 O\n0.272242 0.088133 0.377969 O\n0.122596 0.200504 0.705362 O\n0.126391 0.870237 0.041266 O\n0.122088 0.533503 0.372394 O\n0.784866 0.178878 0.695653 O\n0.784690 0.848055 0.029698 O\n0.783171 0.514058 0.362503 O\n0.092631 0.739643 0.475564 O\n0.090248 0.405613 0.809026 O\n0.092867 0.074329 0.142504 O\n0.216731 0.466163 0.627971 O\n0.216191 0.133163 0.960940 O\n0.214888 0.796430 0.292067 O\n0.877423 0.927024 0.857769 O\n0.876034 0.592338 0.190829 O\n0.875609 0.261053 0.524308 O\n0.910335 0.487789 0.637680 O\n0.906610 0.152609 0.970830 O\n0.906937 0.818611 0.303636 O\n",
"nsites": 69,
"nelements": 6,
"elements": [
"Zn",
"Si",
"Te",
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb-Si-Te-Zn",
"density": 6.115393309632211,
"density_atomic": 0.06889624870666948,
"volume": 1001.5059062761493,
"volume_molar": 8.740883390675853,
"formula_full": "Zn9 Si2 Te3 P4 Pb9 O42",
"formula_reduced": "Zn9Si2Te3P4(Pb3O14)3",
"formula_anonymous": "A2B3C4D9E9F42",
"energy": -435.82253263,
"energy_per_atom": -6.31626858884058,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.96853263,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0039568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.342000Z",
"spacegroup": 5
},
{
"id": "mp-1196440",
"created_at": "2022-09-04T14:41:20.142106Z",
"structure_string": "Zn4 Si16 H140 C52 Cl4 O4\n1.0\n-9.793321 0.000000 2.649780\n-0.072414 0.000000 -13.365889\n0.000000 -21.645581 0.000000\nZn Si H C Cl O\n4 16 140 52 4 4\ndirect\n0.423100 0.423090 0.562164 Zn\n0.923100 0.923090 0.937836 Zn\n0.576900 0.576910 0.437836 Zn\n0.076900 0.076910 0.062164 Zn\n0.389741 0.268896 0.622705 Si\n0.889741 0.768896 0.877295 Si\n0.610259 0.731104 0.377295 Si\n0.110259 0.231104 0.122705 Si\n0.609685 0.245750 0.640519 Si\n0.109685 0.745750 0.859481 Si\n0.390315 0.754250 0.359481 Si\n0.890315 0.254250 0.140519 Si\n0.288575 0.280875 0.720143 Si\n0.788575 0.780875 0.779857 Si\n0.711425 0.719125 0.279857 Si\n0.211425 0.219125 0.220143 Si\n0.257300 0.129389 0.564664 Si\n0.757300 0.629389 0.935336 Si\n0.742700 0.870611 0.435336 Si\n0.242700 0.370611 0.064664 Si\n0.561270 0.051362 0.638917 H\n0.061270 0.551362 0.861083 H\n0.438730 0.948638 0.361083 H\n0.938730 0.448638 0.138917 H\n0.562333 0.097000 0.716197 H\n0.062333 0.597000 0.783803 H\n0.437667 0.903000 0.283803 H\n0.937667 0.403000 0.216197 H\n0.718543 0.110537 0.675523 H\n0.218543 0.610537 0.824477 H\n0.281457 0.889463 0.324477 H\n0.781457 0.389463 0.175523 H\n0.670111 0.208903 0.531394 H\n0.170111 0.708903 0.968606 H\n0.329888 0.791097 0.468606 H\n0.829889 0.291097 0.031394 H\n0.816571 0.254777 0.578770 H\n0.316571 0.754777 0.921230 H\n0.183429 0.745223 0.421230 H\n0.683429 0.245223 0.078770 H\n0.727644 0.343422 0.548736 H\n0.227644 0.843422 0.951264 H\n0.272356 0.656578 0.451264 H\n0.772356 0.156578 0.048736 H\n0.657520 0.336576 0.743578 H\n0.157520 0.836576 0.756422 H\n0.342480 0.663424 0.256422 H\n0.842480 0.163424 0.243578 H\n0.719209 0.423032 0.681377 H\n0.219209 0.923032 0.818623 H\n0.280791 0.576968 0.318623 H\n0.780791 0.076968 0.181377 H\n0.809154 0.330731 0.704118 H\n0.309154 0.830731 0.795882 H\n0.190846 0.669269 0.295882 H\n0.690846 0.169269 0.204118 H\n0.427775 0.190734 0.785814 H\n0.927775 0.690734 0.714186 H\n0.572225 0.809266 0.214186 H\n0.072225 0.309266 0.285814 H\n0.272274 0.102829 0.763098 H\n0.772274 0.602829 0.736902 H\n0.727726 0.897171 0.236902 H\n0.227726 0.397171 0.263098 H\n0.272222 0.195256 0.822143 H\n0.772222 0.695256 0.677857 H\n0.727778 0.804744 0.177857 H\n0.227778 0.304744 0.322143 H\n0.469713 0.430978 0.762131 H\n0.969713 0.930978 0.737869 H\n0.530287 0.569022 0.237869 H\n0.030287 0.069022 0.262131 H\n0.311274 0.413316 0.801634 H\n0.811274 0.913316 0.698366 H\n0.688726 0.586684 0.198366 H\n0.188726 0.086684 0.301634 H\n0.334373 0.473515 0.727494 H\n0.834373 0.973515 0.772506 H\n0.665627 0.526485 0.272506 H\n0.165627 0.026485 0.227494 H\n0.043995 0.184652 0.698694 H\n0.543995 0.684652 0.801306 H\n0.956005 0.815348 0.301306 H\n0.456005 0.315348 0.198694 H\n0.068591 0.320438 0.688354 H\n0.568591 0.820438 0.811646 H\n0.931409 0.679562 0.311646 H\n0.431409 0.179562 0.188354 H\n0.061650 0.267576 0.764171 H\n0.561650 0.767576 0.735829 H\n0.938350 0.732424 0.235829 H\n0.438350 0.232424 0.264171 H\n0.026843 0.163802 0.581847 H\n0.526843 0.663802 0.918153 H\n0.973157 0.836198 0.418153 H\n0.473157 0.336198 0.081847 H\n0.031861 0.089386 0.514049 H\n0.531861 0.589386 0.985951 H\n0.968139 0.910614 0.485951 H\n0.468139 0.410614 0.014049 H\n0.105487 0.225140 0.513099 H\n0.605487 0.725140 0.986901 H\n0.894513 0.774860 0.486901 H\n0.394513 0.274860 0.013099 H\n0.161503 0.000914 0.649536 H\n0.661503 0.500914 0.850464 H\n0.838497 0.999086 0.350464 H\n0.338497 0.499086 0.149536 H\n0.310963 0.976622 0.616575 H\n0.810963 0.476622 0.883425 H\n0.689037 0.023378 0.383425 H\n0.189037 0.523378 0.116575 H\n0.153898 0.941701 0.575510 H\n0.653898 0.441701 0.924490 H\n0.846102 0.058299 0.424490 H\n0.346102 0.558299 0.075510 H\n0.366430 0.178845 0.460971 H\n0.866430 0.678845 0.039029 H\n0.633570 0.821155 0.539029 H\n0.133570 0.321155 0.960971 H\n0.274250 0.046269 0.464570 H\n0.774250 0.546269 0.035430 H\n0.725750 0.953731 0.535430 H\n0.225750 0.453731 0.964570 H\n0.439319 0.086682 0.498433 H\n0.939319 0.586682 0.001567 H\n0.560681 0.913318 0.501567 H\n0.060681 0.413318 0.998433 H\n0.097425 0.419629 0.591716 H\n0.597425 0.919629 0.908284 H\n0.902575 0.580371 0.408284 H\n0.402575 0.080371 0.091716 H\n0.128941 0.497910 0.524013 H\n0.628941 0.997910 0.975987 H\n0.871059 0.502090 0.475987 H\n0.371059 0.002090 0.024013 H\n0.010772 0.543124 0.645748 H\n0.510772 0.043124 0.854252 H\n0.989228 0.456876 0.354252 H\n0.489228 0.956876 0.145748 H\n0.002712 0.601770 0.573379 H\n0.502712 0.101770 0.926621 H\n0.997288 0.398230 0.426621 H\n0.497288 0.898230 0.073379 H\n0.182347 0.689112 0.674048 H\n0.682347 0.189112 0.825952 H\n0.817653 0.310888 0.325952 H\n0.317653 0.810888 0.174048 H\n0.192640 0.738996 0.598187 H\n0.692640 0.238996 0.901813 H\n0.807360 0.261004 0.401813 H\n0.307360 0.761004 0.098187 H\n0.390744 0.682939 0.580240 H\n0.890744 0.182939 0.919760 H\n0.609256 0.317061 0.419760 H\n0.109256 0.817061 0.080240 H\n0.381457 0.632955 0.656818 H\n0.881457 0.132955 0.843182 H\n0.618543 0.367045 0.343182 H\n0.118543 0.867045 0.156818 H\n0.611448 0.113405 0.670787 C\n0.111448 0.613405 0.829213 C\n0.388552 0.886595 0.329213 C\n0.888552 0.386595 0.170787 C\n0.714989 0.265157 0.567429 C\n0.214989 0.765157 0.932571 C\n0.285011 0.734843 0.432571 C\n0.785011 0.234843 0.067429 C\n0.706943 0.343523 0.698045 C\n0.206943 0.843523 0.801955 C\n0.293057 0.656477 0.301955 C\n0.793057 0.156477 0.198045 C\n0.318826 0.182717 0.777703 C\n0.818826 0.682717 0.722297 C\n0.681174 0.817283 0.222297 C\n0.181174 0.317283 0.277703 C\n0.358762 0.412590 0.755864 C\n0.858762 0.912590 0.744136 C\n0.641238 0.587410 0.244136 C\n0.141237 0.087410 0.255864 C\n0.097387 0.261064 0.716479 C\n0.597387 0.761064 0.783521 C\n0.902613 0.738936 0.283521 C\n0.402613 0.238936 0.216479 C\n0.089404 0.155222 0.541777 C\n0.589404 0.655222 0.958223 C\n0.910596 0.844778 0.458223 C\n0.410596 0.344778 0.041777 C\n0.217602 0.000559 0.606195 C\n0.717602 0.500559 0.893805 C\n0.782398 0.999441 0.393805 C\n0.282398 0.499441 0.106195 C\n0.344246 0.109404 0.490195 C\n0.844246 0.609403 0.009805 C\n0.655754 0.890597 0.509805 C\n0.155754 0.390597 0.990195 C\n0.138698 0.499123 0.574848 C\n0.638698 0.999123 0.925152 C\n0.861302 0.500877 0.425152 C\n0.361302 0.000877 0.074848 C\n0.072325 0.577375 0.605473 C\n0.572325 0.077375 0.894527 C\n0.927675 0.422625 0.394527 C\n0.427675 0.922625 0.105473 C\n0.191521 0.669228 0.625151 C\n0.691521 0.169228 0.874849 C\n0.808479 0.330772 0.374849 C\n0.308479 0.830772 0.125151 C\n0.322591 0.634176 0.614323 C\n0.822591 0.134176 0.885677 C\n0.677409 0.365824 0.385677 C\n0.177409 0.865824 0.114323 C\n0.622206 0.564389 0.547618 Cl\n0.122206 0.064389 0.952382 Cl\n0.377794 0.435611 0.452382 Cl\n0.877794 0.935611 0.047618 Cl\n0.281948 0.528149 0.591588 O\n0.781948 0.028149 0.908412 O\n0.718052 0.471851 0.408412 O\n0.218052 0.971851 0.091588 O\n",
"nsites": 220,
"nelements": 6,
"elements": [
"Zn",
"Si",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Si-Zn",
"density": 0.9846143639488173,
"density_atomic": 0.07753350676374027,
"volume": 2837.482904912104,
"volume_molar": 7.767146117033813,
"formula_full": "Zn4 Si16 H140 C52 Cl4 O4",
"formula_reduced": "ZnSi4H35C13ClO",
"formula_anonymous": "ABCD4E13F35",
"energy": -1126.99329558,
"energy_per_atom": -5.122696798090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.24529558,
"band_gap": 3.7664,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0076411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.344000Z",
"spacegroup": 14
},
{
"id": "mp-1207539",
"created_at": "2022-09-04T14:43:12.467458Z",
"structure_string": "Zn4 P6 H20 C2 N6 O24\n1.0\n5.242386 0.000000 -0.015841\n0.000000 7.935015 0.000000\n-0.015886 0.000000 16.679837\nZn P H C N O\n4 6 20 2 6 24\ndirect\n0.303800 0.002757 0.079124 Zn\n0.696200 0.502757 0.920876 Zn\n0.299141 0.224899 0.414534 Zn\n0.700859 0.724899 0.585466 Zn\n0.204709 0.601311 0.499249 P\n0.795291 0.101311 0.500751 P\n0.046174 0.121758 0.246426 P\n0.953826 0.621758 0.753574 P\n0.196274 0.618953 0.010797 P\n0.803725 0.118953 0.989203 P\n0.144349 0.031997 0.830445 H\n0.855651 0.531997 0.169555 H\n0.782493 0.034399 0.338560 H\n0.217507 0.534399 0.661440 H\n0.180657 0.345036 0.041130 H\n0.819343 0.845036 0.958870 H\n0.317835 0.768320 0.230197 H\n0.682165 0.268320 0.769803 H\n0.898215 0.464969 0.306844 H\n0.101785 0.964969 0.693156 H\n0.597451 0.650077 0.136897 H\n0.402549 0.150077 0.863103 H\n0.333848 0.707554 0.329246 H\n0.666152 0.207554 0.670754 H\n0.174260 0.875894 0.461584 H\n0.825740 0.375894 0.538416 H\n0.773024 0.180851 0.148978 H\n0.226976 0.680851 0.851022 H\n0.332748 0.035642 0.626687 H\n0.667252 0.535642 0.373313 H\n0.383860 0.112595 0.742366 C\n0.616140 0.612595 0.257634 C\n0.392149 0.687946 0.271696 N\n0.607851 0.187946 0.728304 N\n0.253951 0.041025 0.682234 N\n0.746049 0.541025 0.317766 N\n0.288593 0.112153 0.816921 N\n0.711407 0.612153 0.183079 N\n0.314179 0.460085 0.448283 O\n0.685821 0.960085 0.551717 O\n0.223983 0.456678 0.065961 O\n0.776017 0.956678 0.934039 O\n0.646995 0.130968 0.421318 O\n0.353005 0.630968 0.578682 O\n0.081233 0.072334 0.480667 O\n0.918767 0.572334 0.519333 O\n0.223265 0.019757 0.193068 O\n0.776735 0.519757 0.806932 O\n0.654180 0.091122 0.068141 O\n0.345820 0.591122 0.931859 O\n0.304860 0.759118 0.063521 O\n0.695140 0.259118 0.936479 O\n0.235285 0.762148 0.442776 O\n0.764715 0.262148 0.557224 O\n0.118466 0.485605 0.707103 O\n0.881534 0.985605 0.292897 O\n0.088823 0.149903 0.010602 O\n0.911177 0.649903 0.989398 O\n0.173888 0.243695 0.304658 O\n0.826112 0.743695 0.695342 O\n0.861066 0.238251 0.195355 O\n0.138934 0.738251 0.804645 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 2.296731944632172,
"density_atomic": 0.08935613793813092,
"volume": 693.8527271951707,
"volume_molar": 6.739481919159997,
"formula_full": "Zn4 P6 H20 C2 N6 O24",
"formula_reduced": "Zn2P3H10C(NO4)3",
"formula_anonymous": "AB2C3D3E10F12",
"energy": -393.14953996,
"energy_per_atom": -6.341121612258065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.49553996,
"band_gap": 4.3833,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.950000Z",
"spacegroup": 4
},
{
"id": "mp-1199786",
"created_at": "2022-09-04T14:39:58.280599Z",
"structure_string": "Zn20 P16 H48 C8 N8 O64\n1.0\n7.386462 0.000000 0.000000\n0.000000 13.626138 0.000000\n0.000000 0.000000 18.340277\nZn P H C N O\n20 16 48 8 8 64\ndirect\n0.515269 0.114357 0.293093 Zn\n0.984731 0.885643 0.793093 Zn\n0.015269 0.385643 0.706907 Zn\n0.484731 0.614357 0.206907 Zn\n0.502842 0.870885 0.277375 Zn\n0.997158 0.129115 0.777375 Zn\n0.002842 0.629115 0.722625 Zn\n0.497158 0.370885 0.222625 Zn\n0.858180 0.498326 0.417194 Zn\n0.641820 0.501674 0.917194 Zn\n0.358180 0.001674 0.582806 Zn\n0.141820 0.998326 0.082806 Zn\n0.054440 0.859515 0.303177 Zn\n0.445560 0.140485 0.803177 Zn\n0.554440 0.640485 0.696823 Zn\n0.945560 0.359515 0.196823 Zn\n0.057642 0.112382 0.312320 Zn\n0.442358 0.887618 0.812320 Zn\n0.557642 0.387618 0.687680 Zn\n0.942358 0.612382 0.187680 Zn\n0.315329 0.980812 0.406306 P\n0.184671 0.019188 0.906306 P\n0.815329 0.519188 0.593694 P\n0.684671 0.480812 0.093694 P\n0.740434 0.692862 0.328220 P\n0.759566 0.307138 0.828220 P\n0.240434 0.807138 0.671780 P\n0.259566 0.192862 0.171780 P\n0.759759 0.288763 0.345685 P\n0.740241 0.711237 0.845685 P\n0.259759 0.211237 0.654315 P\n0.240241 0.788763 0.154315 P\n0.809445 0.996101 0.206419 P\n0.690555 0.003899 0.706419 P\n0.309445 0.503899 0.793581 P\n0.190555 0.496101 0.293581 P\n0.261957 0.215119 0.467509 H\n0.238043 0.784881 0.967509 H\n0.761957 0.284881 0.532491 H\n0.738043 0.715119 0.032491 H\n0.388942 0.264886 0.402193 H\n0.111058 0.735114 0.902193 H\n0.888942 0.235114 0.597807 H\n0.611058 0.764886 0.097807 H\n0.164169 0.285631 0.405197 H\n0.335831 0.714369 0.905197 H\n0.664169 0.214369 0.594803 H\n0.835831 0.785631 0.094803 H\n0.161886 0.657095 0.411903 H\n0.338114 0.342905 0.911903 H\n0.661886 0.842905 0.588097 H\n0.838114 0.157095 0.088097 H\n0.377410 0.658092 0.389650 H\n0.122590 0.341908 0.889650 H\n0.877410 0.841908 0.610350 H\n0.622590 0.158092 0.110350 H\n0.281255 0.761200 0.418866 H\n0.218745 0.238800 0.918866 H\n0.781255 0.738800 0.581134 H\n0.718745 0.261200 0.081134 H\n0.232317 0.361190 0.533425 H\n0.267683 0.638810 0.033425 H\n0.732317 0.138810 0.466575 H\n0.767683 0.861190 0.966575 H\n0.274465 0.431603 0.452813 H\n0.225535 0.568397 0.952813 H\n0.774465 0.068397 0.547187 H\n0.725535 0.931603 0.047187 H\n0.457513 0.369483 0.497650 H\n0.042487 0.630517 0.997650 H\n0.957513 0.130517 0.502350 H\n0.542487 0.869483 0.002350 H\n0.435426 0.710217 0.524101 H\n0.064574 0.289783 0.024101 H\n0.935426 0.789783 0.475899 H\n0.564574 0.210217 0.975899 H\n0.392861 0.584710 0.504584 H\n0.107139 0.415290 0.004584 H\n0.892861 0.915290 0.495416 H\n0.607139 0.084710 0.995416 H\n0.214248 0.661114 0.538030 H\n0.285752 0.338886 0.038030 H\n0.714248 0.838886 0.461970 H\n0.785752 0.161114 0.961970 H\n0.313517 0.366355 0.483707 C\n0.186483 0.633645 0.983707 C\n0.813517 0.133645 0.516293 C\n0.686483 0.866355 0.016293 C\n0.334865 0.658513 0.503453 C\n0.165135 0.341487 0.003453 C\n0.834865 0.841487 0.496547 C\n0.665135 0.158513 0.996547 C\n0.279126 0.278211 0.437159 N\n0.220874 0.721789 0.937159 N\n0.779126 0.221789 0.562841 N\n0.720874 0.778211 0.062841 N\n0.285810 0.685205 0.427135 N\n0.214190 0.314795 0.927135 N\n0.785810 0.814795 0.572865 N\n0.714190 0.185205 0.072865 N\n0.590710 0.221986 0.357613 O\n0.909290 0.778014 0.857613 O\n0.090710 0.278014 0.642387 O\n0.409290 0.721986 0.142387 O\n0.464323 0.987514 0.343047 O\n0.035677 0.012486 0.843047 O\n0.964323 0.512486 0.656953 O\n0.535677 0.487514 0.156953 O\n0.699107 0.090731 0.219852 O\n0.800893 0.909269 0.719852 O\n0.199107 0.409269 0.780148 O\n0.300893 0.590731 0.280148 O\n0.695654 0.901301 0.208873 O\n0.804346 0.098699 0.708873 O\n0.195654 0.598699 0.791127 O\n0.304346 0.401301 0.291127 O\n0.577850 0.762735 0.338546 O\n0.922150 0.237265 0.838546 O\n0.077850 0.737265 0.661454 O\n0.422150 0.262735 0.161454 O\n0.720004 0.611565 0.385269 O\n0.779996 0.388435 0.885269 O\n0.220004 0.888435 0.614731 O\n0.279996 0.111565 0.114731 O\n0.911622 0.524064 0.520350 O\n0.588378 0.475936 0.020350 O\n0.411622 0.975936 0.479650 O\n0.088378 0.024064 0.979650 O\n0.762483 0.364728 0.407513 O\n0.737517 0.635272 0.907513 O\n0.262483 0.135272 0.592487 O\n0.237517 0.864728 0.092487 O\n0.094929 0.504871 0.367259 O\n0.405071 0.495129 0.867259 O\n0.594929 0.995129 0.632741 O\n0.905071 0.004871 0.132741 O\n0.927202 0.743592 0.333523 O\n0.572798 0.256408 0.833523 O\n0.427202 0.756408 0.666477 O\n0.072798 0.243592 0.166477 O\n0.261300 0.839367 0.231732 O\n0.238700 0.160633 0.731732 O\n0.761300 0.660633 0.768268 O\n0.738700 0.339367 0.268268 O\n0.207347 0.884796 0.390671 O\n0.292653 0.115204 0.890671 O\n0.707347 0.615204 0.609329 O\n0.792653 0.384796 0.109329 O\n0.953101 0.989038 0.271858 O\n0.546899 0.010962 0.771858 O\n0.453101 0.510962 0.728142 O\n0.046899 0.489038 0.228142 O\n0.194379 0.073375 0.400446 O\n0.305621 0.926625 0.900446 O\n0.694379 0.426625 0.599554 O\n0.805621 0.573375 0.099554 O\n0.273382 0.148000 0.251688 O\n0.226618 0.852000 0.751688 O\n0.773382 0.352000 0.748312 O\n0.726618 0.648000 0.248312 O\n0.939783 0.230987 0.345569 O\n0.560217 0.769013 0.845569 O\n0.439783 0.269013 0.654431 O\n0.060217 0.730987 0.154431 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 2.7744852387734813,
"density_atomic": 0.08884412335766934,
"volume": 1845.9296327317854,
"volume_molar": 6.778322000832875,
"formula_full": "Zn20 P16 H48 C8 N8 O64",
"formula_reduced": "Zn5P4H12C2(NO8)2",
"formula_anonymous": "A2B2C4D5E12F16",
"energy": -998.45388701,
"energy_per_atom": -6.088133457378049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -951.59788701,
"band_gap": 3.6811,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.161062,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.999000Z",
"spacegroup": 19
},
{
"id": "mp-757310",
"created_at": "2022-09-04T14:40:24.792302Z",
"structure_string": "Zn2 P4 H28 C4 N12 O12\n1.0\n0.000000 7.154020 7.686117\n5.939992 0.000000 7.686117\n5.939992 7.154020 0.000000\nZn P H C N O\n2 4 28 4 12 12\ndirect\n0.830053 0.669947 0.830053 Zn\n0.580053 0.419947 0.580053 Zn\n0.197795 0.638581 0.620182 P\n0.706558 0.629818 0.611419 P\n0.620182 0.543442 0.197795 P\n0.611419 0.052205 0.706558 P\n0.398639 0.956770 0.605314 H\n0.393939 0.941503 0.011281 H\n0.308497 0.856061 0.596722 H\n0.293230 0.851361 0.210723 H\n0.010603 0.995815 0.366141 H\n0.366141 0.627441 0.010603 H\n0.293904 0.616109 0.882380 H\n0.210723 0.644686 0.293230 H\n0.268767 0.500734 0.535774 H\n0.749266 0.981233 0.555274 H\n0.011281 0.653278 0.393939 H\n0.029050 0.621692 0.012655 H\n0.633891 0.956096 0.042393 H\n0.907913 0.639845 0.233422 H\n0.622559 0.883859 0.254185 H\n0.254185 0.239397 0.622559 H\n0.233422 0.218820 0.907913 H\n0.042393 0.367620 0.633891 H\n0.012655 0.336602 0.029050 H\n0.555274 0.714226 0.749266 H\n0.535774 0.694726 0.268767 H\n0.913398 0.237345 0.628308 H\n0.882380 0.207607 0.293904 H\n0.031180 0.016578 0.610155 H\n0.610155 0.342087 0.031180 H\n0.628308 0.220950 0.913398 H\n0.596722 0.238719 0.308497 H\n0.605314 0.039277 0.398639 H\n0.136036 0.633453 0.136726 C\n0.156215 0.113274 0.616547 C\n0.136726 0.093785 0.136036 C\n0.616547 0.113964 0.156215 C\n0.298959 0.963985 0.603529 N\n0.286015 0.951041 0.116473 N\n0.275273 0.627594 0.997639 N\n0.116473 0.646471 0.286015 N\n0.016888 0.626782 0.127352 N\n0.622406 0.974727 0.150507 N\n0.150507 0.252361 0.622406 N\n0.127352 0.228978 0.016888 N\n0.021022 0.122648 0.623218 N\n0.997639 0.099493 0.275273 N\n0.623218 0.233112 0.021022 N\n0.603529 0.133527 0.298959 N\n0.342148 0.604142 0.659596 O\n0.140499 0.803637 0.504810 O\n0.054280 0.621945 0.791580 O\n0.446363 0.109501 0.698946 O\n0.645858 0.907852 0.855886 O\n0.855886 0.590404 0.645858 O\n0.698946 0.745190 0.446363 O\n0.791580 0.532195 0.054280 O\n0.717805 0.458420 0.628055 O\n0.504810 0.551054 0.140499 O\n0.659596 0.394114 0.342148 O\n0.628055 0.195720 0.717805 O\n",
"nsites": 62,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.7566548201222452,
"density_atomic": 0.09491146843720542,
"volume": 653.2403409290833,
"volume_molar": 6.34500852126666,
"formula_full": "Zn2 P4 H28 C4 N12 O12",
"formula_reduced": "ZnP2H14C2(NO)6",
"formula_anonymous": "AB2C2D6E6F14",
"energy": -377.64894976,
"energy_per_atom": -6.091112092903225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.07294976,
"band_gap": 4.9663,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.88e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.617000Z",
"spacegroup": 43
},
{
"id": "mp-707294",
"created_at": "2022-09-04T14:44:24.941717Z",
"structure_string": "Zn4 P8 H60 C20 N4 O36\n1.0\n10.461894 0.000000 0.000000\n0.000000 10.659129 0.000000\n0.000000 0.000000 11.909916\nZn P H C N O\n4 8 60 20 4 36\ndirect\n0.447199 0.705627 0.377656 Zn\n0.052801 0.294373 0.877656 Zn\n0.947199 0.794373 0.622344 Zn\n0.552801 0.205627 0.122344 Zn\n0.690142 0.655837 0.542581 P\n0.809858 0.344163 0.042581 P\n0.190142 0.844163 0.457419 P\n0.309858 0.155837 0.957419 P\n0.486594 0.933580 0.201628 P\n0.013406 0.066420 0.701628 P\n0.986594 0.566420 0.798372 P\n0.513406 0.433580 0.298372 P\n0.717459 0.547792 0.382655 H\n0.782541 0.452208 0.882655 H\n0.217459 0.952208 0.617345 H\n0.282541 0.047792 0.117345 H\n0.464655 0.813928 0.045491 H\n0.035345 0.186072 0.545491 H\n0.964655 0.686072 0.954509 H\n0.535345 0.313928 0.454509 H\n0.753223 0.545661 0.693480 H\n0.746777 0.454339 0.193480 H\n0.253223 0.954339 0.306520 H\n0.246777 0.045661 0.806520 H\n0.731671 0.971438 0.688973 H\n0.768329 0.028562 0.188973 H\n0.231671 0.528562 0.311027 H\n0.268329 0.471439 0.811027 H\n0.469747 0.043763 0.485659 H\n0.030253 0.956237 0.985659 H\n0.969747 0.456237 0.514341 H\n0.530253 0.543763 0.014341 H\n0.638554 0.021071 0.493164 H\n0.861446 0.978929 0.993164 H\n0.138554 0.478929 0.506836 H\n0.361446 0.521071 0.006836 H\n0.530756 0.880444 0.626972 H\n0.969244 0.119556 0.126972 H\n0.030756 0.619556 0.373028 H\n0.469244 0.380444 0.873028 H\n0.449526 0.010656 0.691079 H\n0.050474 0.989344 0.191079 H\n0.949526 0.489344 0.308921 H\n0.550474 0.510656 0.808921 H\n0.574591 0.172140 0.790780 H\n0.925409 0.827860 0.290780 H\n0.074591 0.327860 0.209220 H\n0.425409 0.672140 0.709220 H\n0.745869 0.156920 0.796762 H\n0.754131 0.843080 0.296762 H\n0.245869 0.343080 0.203238 H\n0.254131 0.656920 0.703238 H\n0.764190 0.178921 0.591403 H\n0.735810 0.821079 0.091403 H\n0.264190 0.321079 0.408597 H\n0.235810 0.678921 0.908597 H\n0.681321 0.311153 0.647046 H\n0.818679 0.688847 0.147046 H\n0.181321 0.188847 0.352954 H\n0.318679 0.811153 0.852954 H\n0.625529 0.832476 0.812657 H\n0.874471 0.167524 0.312657 H\n0.125529 0.667524 0.187343 H\n0.374471 0.332476 0.687343 H\n0.713361 0.952417 0.883921 H\n0.786639 0.047583 0.383921 H\n0.213361 0.547583 0.116079 H\n0.286639 0.452417 0.616079 H\n0.542666 0.964873 0.872584 H\n0.957334 0.035127 0.372584 H\n0.042666 0.535127 0.127416 H\n0.457334 0.464873 0.627416 H\n0.553905 0.056076 0.538876 C\n0.946095 0.943924 0.038876 C\n0.053905 0.443924 0.461124 C\n0.446095 0.556076 0.961124 C\n0.535843 0.981004 0.645985 C\n0.964157 0.018996 0.145985 C\n0.035843 0.518996 0.354015 C\n0.464157 0.481004 0.854015 C\n0.660515 0.142442 0.744865 C\n0.839485 0.857558 0.244865 C\n0.160515 0.357558 0.255135 C\n0.339485 0.642442 0.755135 C\n0.675404 0.209702 0.633296 C\n0.824596 0.790298 0.133296 C\n0.175404 0.290298 0.366704 C\n0.324596 0.709702 0.866704 C\n0.630268 0.932806 0.831404 C\n0.869732 0.067194 0.331404 C\n0.130268 0.567194 0.168596 C\n0.369732 0.432806 0.668596 C\n0.646351 0.003399 0.724340 N\n0.853649 0.996601 0.224340 N\n0.146351 0.496601 0.275660 N\n0.353649 0.503399 0.775660 N\n0.575038 0.049060 0.208501 O\n0.924962 0.950940 0.708501 O\n0.075038 0.450940 0.791499 O\n0.424962 0.549060 0.291499 O\n0.525530 0.841579 0.293952 O\n0.974470 0.158421 0.793952 O\n0.025530 0.658421 0.706048 O\n0.474470 0.341579 0.206048 O\n0.765709 0.608928 0.435626 O\n0.734291 0.391072 0.935626 O\n0.265709 0.891072 0.564374 O\n0.234291 0.108928 0.064374 O\n0.550850 0.686172 0.514396 O\n0.949150 0.313828 0.014396 O\n0.050850 0.813828 0.485604 O\n0.449150 0.186172 0.985604 O\n0.763415 0.766261 0.592141 O\n0.736585 0.233739 0.092141 O\n0.263415 0.733739 0.407859 O\n0.236585 0.266261 0.907859 O\n0.342461 0.963575 0.203214 O\n0.157539 0.036425 0.703214 O\n0.842461 0.536425 0.796786 O\n0.657539 0.463575 0.296786 O\n0.521504 0.876899 0.079872 O\n0.978496 0.123101 0.579872 O\n0.021504 0.623101 0.920128 O\n0.478496 0.376899 0.420128 O\n0.684999 0.544125 0.630952 O\n0.815001 0.455875 0.130952 O\n0.184999 0.955875 0.369048 O\n0.315001 0.044125 0.869048 O\n0.566991 0.188196 0.560973 O\n0.933009 0.811804 0.060973 O\n0.066991 0.311804 0.439027 O\n0.433009 0.688196 0.939027 O\n",
"nsites": 132,
"nelements": 6,
"elements": [
"Zn",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.8030604033306499,
"density_atomic": 0.09938782786218726,
"volume": 1328.1304445352532,
"volume_molar": 6.059233700479294,
"formula_full": "Zn4 P8 H60 C20 N4 O36",
"formula_reduced": "ZnP2H15C5NO9",
"formula_anonymous": "ABC2D5E9F15",
"energy": -790.58060477,
"energy_per_atom": -5.989247005833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -764.40460477,
"band_gap": 4.7839,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001826,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.706000Z",
"spacegroup": 19
}
]
}