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{
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"results": [
{
"id": "mp-1234682",
"created_at": "2022-09-04T14:44:19.294132Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n6.133345 -0.585394 0.548832\n-0.611703 6.103356 -0.514502\n0.730293 -0.642225 9.021457\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.381857 0.655056 0.152907 Ca\n0.457838 0.450000 0.736898 La\n0.040527 0.028809 0.347181 La\n0.990040 0.522142 0.522366 Co\n0.433063 0.013461 0.937471 Co\n0.940846 0.549893 0.951560 Sb\n0.500858 0.954929 0.522804 Sb\n0.634411 0.301570 0.265588 Pb\n0.900229 0.992972 0.761932 Pb\n0.650685 0.938207 0.299076 O\n0.059789 0.554666 0.731547 O\n0.359218 0.028474 0.735956 O\n0.992164 0.388394 0.310671 O\n0.237865 0.759653 0.442920 O\n0.606816 0.760447 0.908259 O\n0.768253 0.195471 0.574584 O\n0.200965 0.410527 0.965264 O\n0.370283 0.220129 0.480702 O\n0.699952 0.277174 0.923473 O\n0.673647 0.725852 0.559514 O\n0.255454 0.959674 0.127660 O\n",
"nsites": 21,
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"elements": [
"Ca",
"La",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Ca-Co-La-O-Pb-Sb",
"density": 6.460760365097141,
"density_atomic": 0.06355137505994504,
"volume": 330.4413158675431,
"volume_molar": 9.476019605114125,
"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "CaLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -147.1161394,
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"updated_at": "2021-11-28T01:36:42.245000Z",
"spacegroup": 1
},
{
"id": "mp-1205203",
"created_at": "2022-09-04T14:44:26.146210Z",
"structure_string": "Si12 P4 H108 C36 N8 Cl8\n1.0\n-8.575208 0.000000 4.921852\n0.000000 -14.535335 0.000000\n8.612331 0.000000 13.248729\nSi P H C N Cl\n12 4 108 36 8 8\ndirect\n0.109830 0.345662 0.311672 Si\n0.390170 0.845662 0.188328 Si\n0.890170 0.654338 0.688328 Si\n0.609830 0.154338 0.811672 Si\n0.896308 0.110062 0.287801 Si\n0.603692 0.610062 0.212199 Si\n0.103692 0.889938 0.712199 Si\n0.396308 0.389938 0.787801 Si\n0.832466 0.236160 0.446606 Si\n0.667534 0.736160 0.053394 Si\n0.167534 0.763840 0.553394 Si\n0.332466 0.263840 0.946606 Si\n0.173202 0.170935 0.429624 P\n0.326798 0.670935 0.070376 P\n0.826798 0.829065 0.570376 P\n0.673202 0.329065 0.929624 P\n0.362877 0.338557 0.313407 H\n0.137123 0.838557 0.186593 H\n0.637123 0.661443 0.686593 H\n0.862877 0.161443 0.813407 H\n0.288088 0.277201 0.225225 H\n0.211912 0.777201 0.274775 H\n0.711912 0.722799 0.774775 H\n0.788088 0.222799 0.725225 H\n0.289919 0.399792 0.224589 H\n0.210081 0.899792 0.275411 H\n0.710081 0.600208 0.775411 H\n0.789919 0.100208 0.724589 H\n0.013203 0.454106 0.415759 H\n0.486797 0.954106 0.084241 H\n0.986797 0.545894 0.584241 H\n0.513203 0.045894 0.915759 H\n0.191249 0.440185 0.436590 H\n0.308751 0.940185 0.063410 H\n0.808751 0.559815 0.563410 H\n0.691249 0.059815 0.936590 H\n0.128558 0.509328 0.350123 H\n0.371442 0.009328 0.149877 H\n0.871442 0.490672 0.649877 H\n0.628558 0.990672 0.850123 H\n0.973319 0.310557 0.177735 H\n0.526681 0.810557 0.322265 H\n0.026681 0.689443 0.822265 H\n0.473319 0.189443 0.677735 H\n0.872647 0.366015 0.252198 H\n0.627353 0.866015 0.247802 H\n0.127353 0.633985 0.747802 H\n0.372647 0.133985 0.752198 H\n0.991459 0.430322 0.195564 H\n0.508541 0.930322 0.304436 H\n0.008541 0.569678 0.804436 H\n0.491459 0.069678 0.695564 H\n0.778465 0.396646 0.396622 H\n0.721535 0.896646 0.103378 H\n0.221535 0.603354 0.603378 H\n0.278465 0.103354 0.896622 H\n0.658177 0.316197 0.352067 H\n0.841823 0.816197 0.147933 H\n0.341823 0.683803 0.647933 H\n0.158177 0.183803 0.852067 H\n0.650636 0.351204 0.459352 H\n0.849364 0.851204 0.040648 H\n0.349364 0.648796 0.540648 H\n0.150636 0.148796 0.959352 H\n0.994227 0.217566 0.573554 H\n0.505773 0.717566 0.926446 H\n0.005773 0.782434 0.426446 H\n0.494227 0.282434 0.073554 H\n0.010183 0.329264 0.529092 H\n0.489817 0.829264 0.970908 H\n0.989817 0.670736 0.470908 H\n0.510183 0.170736 0.029092 H\n0.869322 0.302499 0.589043 H\n0.630678 0.802499 0.910957 H\n0.130678 0.697501 0.410957 H\n0.369322 0.197501 0.089043 H\n0.657265 0.110142 0.426955 H\n0.842735 0.610142 0.073045 H\n0.342735 0.889858 0.573045 H\n0.157265 0.389858 0.926955 H\n0.778795 0.084360 0.511278 H\n0.721205 0.584360 0.988722 H\n0.221205 0.915640 0.488722 H\n0.278795 0.415640 0.011278 H\n0.650265 0.167709 0.524707 H\n0.849735 0.667709 0.975293 H\n0.349735 0.832291 0.475293 H\n0.150265 0.332291 0.024707 H\n0.011433 0.175205 0.163796 H\n0.488567 0.675205 0.336204 H\n0.988567 0.824795 0.836204 H\n0.511433 0.324795 0.663796 H\n0.120915 0.097586 0.222307 H\n0.379085 0.597586 0.277693 H\n0.879085 0.902414 0.777693 H\n0.620915 0.402414 0.722307 H\n0.983780 0.055108 0.155767 H\n0.516220 0.555108 0.344233 H\n0.016220 0.944892 0.844233 H\n0.483781 0.444892 0.655767 H\n0.642076 0.127862 0.286755 H\n0.857924 0.627862 0.213245 H\n0.357924 0.872138 0.713245 H\n0.142076 0.372138 0.786755 H\n0.713547 0.197605 0.207966 H\n0.786453 0.697605 0.292034 H\n0.286453 0.802395 0.792034 H\n0.213547 0.302395 0.707966 H\n0.696177 0.077274 0.192447 H\n0.803823 0.577274 0.307553 H\n0.303823 0.922726 0.807553 H\n0.196177 0.422726 0.692447 H\n0.003707 0.979426 0.369750 H\n0.496293 0.479426 0.130250 H\n0.996293 0.020574 0.630250 H\n0.503707 0.520574 0.869750 H\n0.825746 0.980972 0.381562 H\n0.674254 0.480972 0.118438 H\n0.174254 0.019028 0.618438 H\n0.325746 0.519028 0.881562 H\n0.891109 0.939626 0.286214 H\n0.608891 0.439626 0.213786 H\n0.108891 0.060374 0.713786 H\n0.391109 0.560374 0.786214 H\n0.279210 0.338461 0.264735 C\n0.220790 0.838461 0.235265 C\n0.720790 0.661539 0.735265 C\n0.779210 0.161539 0.764735 C\n0.110450 0.446116 0.386457 C\n0.389550 0.946116 0.113543 C\n0.889550 0.553884 0.613543 C\n0.610450 0.053884 0.886457 C\n0.973408 0.363861 0.226643 C\n0.526592 0.863861 0.273357 C\n0.026592 0.636139 0.773357 C\n0.473408 0.136139 0.726643 C\n0.720237 0.334449 0.409461 C\n0.779763 0.834449 0.090539 C\n0.279763 0.665551 0.590539 C\n0.220237 0.165551 0.909461 C\n0.938067 0.274779 0.542664 C\n0.561933 0.774779 0.957336 C\n0.061933 0.725221 0.457336 C\n0.438067 0.225221 0.042664 C\n0.720363 0.139673 0.479301 C\n0.779637 0.639673 0.020699 C\n0.279637 0.860327 0.520699 C\n0.220363 0.360327 0.979301 C\n0.015839 0.110905 0.199750 C\n0.484161 0.610905 0.300250 C\n0.984161 0.889095 0.800250 C\n0.515839 0.389095 0.699750 C\n0.720381 0.130828 0.240366 C\n0.779619 0.630828 0.259634 C\n0.279619 0.869172 0.759634 C\n0.220381 0.369172 0.740366 C\n0.904733 0.991837 0.336619 C\n0.595267 0.491837 0.163381 C\n0.095267 0.008163 0.663381 C\n0.404733 0.508163 0.836619 C\n0.074738 0.238522 0.365949 N\n0.425262 0.738522 0.134051 N\n0.925262 0.761478 0.634051 N\n0.574738 0.261478 0.865949 N\n0.938235 0.198381 0.364553 N\n0.561765 0.698381 0.135447 N\n0.061765 0.801619 0.635447 N\n0.438235 0.301619 0.864553 N\n0.315474 0.264367 0.486631 Cl\n0.184526 0.764367 0.013369 Cl\n0.684526 0.735633 0.513369 Cl\n0.815474 0.235633 0.986631 Cl\n0.318118 0.105852 0.350845 Cl\n0.181882 0.605852 0.149155 Cl\n0.681882 0.894148 0.649155 Cl\n0.818118 0.394148 0.850845 Cl\n",
"nsites": 176,
"nelements": 6,
"elements": [
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-P-Si",
"density": 1.0236688753458445,
"density_atomic": 0.07761848830564406,
"volume": 2267.501001912737,
"volume_molar": 7.75864216304519,
"formula_full": "Si12 P4 H108 C36 N8 Cl8",
"formula_reduced": "Si3PH27C9(NCl)2",
"formula_anonymous": "AB2C2D3E9F27",
"energy": -917.63844476,
"energy_per_atom": -5.213854799772727,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -909.83844476,
"band_gap": 3.7559,
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"is_magnetic": false,
"total_magnetization": 0.0089818,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.872000Z",
"spacegroup": 14
},
{
"id": "mp-729136",
"created_at": "2022-09-04T14:44:22.003800Z",
"structure_string": "Mn4 P12 H40 C12 N4 O36\n1.0\n8.525152 0.000000 0.000000\n0.000000 9.248456 0.000000\n0.000000 7.355867 13.465031\nMn P H C N O\n4 12 40 12 4 36\ndirect\n0.534823 0.536815 0.745602 Mn\n0.965177 0.536815 0.245602 Mn\n0.465177 0.463185 0.254398 Mn\n0.034823 0.463185 0.754398 Mn\n0.299697 0.429625 0.941998 P\n0.200303 0.429625 0.441998 P\n0.700303 0.570375 0.058002 P\n0.799697 0.570375 0.558002 P\n0.174339 0.203941 0.255297 P\n0.325661 0.203941 0.755297 P\n0.825661 0.796059 0.744703 P\n0.674339 0.796059 0.244703 P\n0.203687 0.832171 0.083358 P\n0.296313 0.832171 0.583358 P\n0.796313 0.167829 0.916642 P\n0.703687 0.167829 0.416642 P\n0.355706 0.547407 0.032055 H\n0.144294 0.547407 0.532055 H\n0.644294 0.452593 0.967945 H\n0.855706 0.452593 0.467945 H\n0.391307 0.209759 0.101215 H\n0.108693 0.209759 0.601215 H\n0.608693 0.790241 0.898785 H\n0.891307 0.790241 0.398785 H\n0.251555 0.972097 0.388302 H\n0.248445 0.972097 0.888302 H\n0.748445 0.027903 0.611698 H\n0.751555 0.027903 0.111698 H\n0.456537 0.811640 0.113703 H\n0.043463 0.811640 0.613703 H\n0.543463 0.188360 0.886297 H\n0.956537 0.188360 0.386297 H\n0.366982 0.141553 0.011754 H\n0.133018 0.141553 0.511754 H\n0.633018 0.858447 0.988246 H\n0.866982 0.858447 0.488246 H\n0.074692 0.156321 0.032574 H\n0.425308 0.156321 0.532574 H\n0.925308 0.843679 0.967426 H\n0.574692 0.843679 0.467426 H\n0.064476 0.346624 0.091615 H\n0.435524 0.346624 0.591615 H\n0.935524 0.653376 0.908385 H\n0.564476 0.653376 0.408385 H\n0.966519 0.157407 0.166320 H\n0.533481 0.157407 0.666320 H\n0.033481 0.842593 0.833680 H\n0.466519 0.842593 0.333680 H\n0.258012 0.918561 0.205715 H\n0.241988 0.918561 0.705715 H\n0.741988 0.081439 0.794285 H\n0.758012 0.081439 0.294285 H\n0.053557 0.909992 0.186912 H\n0.446443 0.909992 0.686912 H\n0.946443 0.090008 0.813088 H\n0.553557 0.090008 0.313088 H\n0.313654 0.215263 0.042439 C\n0.186346 0.215263 0.542439 C\n0.686346 0.784737 0.957561 C\n0.813654 0.784737 0.457561 C\n0.082450 0.215205 0.143915 C\n0.417550 0.215205 0.643915 C\n0.917550 0.784795 0.856085 C\n0.582450 0.784795 0.356085 C\n0.166713 0.952139 0.148870 C\n0.333287 0.952139 0.648870 C\n0.833287 0.047861 0.851130 C\n0.666713 0.047861 0.351130 C\n0.158939 0.137448 0.087809 N\n0.341061 0.137448 0.587809 N\n0.841061 0.862552 0.912191 N\n0.658939 0.862552 0.412191 N\n0.462496 0.471863 0.895163 O\n0.037504 0.471863 0.395163 O\n0.537504 0.528137 0.104837 O\n0.962496 0.528137 0.604837 O\n0.264229 0.540548 0.993709 O\n0.235771 0.540548 0.493709 O\n0.735771 0.459452 0.006291 O\n0.764229 0.459452 0.506291 O\n0.159512 0.441645 0.879209 O\n0.340488 0.441645 0.379209 O\n0.840488 0.558355 0.120791 O\n0.659512 0.558355 0.620791 O\n0.049934 0.287787 0.287569 O\n0.450066 0.287787 0.787569 O\n0.950066 0.712213 0.712431 O\n0.549934 0.712213 0.212431 O\n0.178262 0.011278 0.329275 O\n0.321738 0.011278 0.829275 O\n0.821738 0.988722 0.670725 O\n0.678262 0.988722 0.170725 O\n0.337873 0.276068 0.238991 O\n0.162127 0.276068 0.738991 O\n0.662127 0.723932 0.761009 O\n0.837873 0.723932 0.261009 O\n0.383394 0.860687 0.054100 O\n0.116606 0.860687 0.554100 O\n0.616606 0.139313 0.945900 O\n0.883394 0.139313 0.445900 O\n0.172041 0.656359 0.164711 O\n0.327959 0.656359 0.664711 O\n0.827959 0.343641 0.835289 O\n0.672041 0.343641 0.335289 O\n0.117506 0.897223 0.985454 O\n0.382494 0.897223 0.485454 O\n0.882494 0.102777 0.014546 O\n0.617506 0.102777 0.514546 O\n",
"nsites": 108,
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"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O-P",
"density": 2.202108143830967,
"density_atomic": 0.10172906013909158,
"volume": 1061.6435446502142,
"volume_molar": 5.919784132249013,
"formula_full": "Mn4 P12 H40 C12 N4 O36",
"formula_reduced": "MnP3H10C3NO9",
"formula_anonymous": "ABC3D3E9F10",
"energy": -702.95393643,
"energy_per_atom": -6.5088327447222225,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -670.10593643,
"band_gap": 4.7284,
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"is_magnetic": true,
"total_magnetization": 20.5366985,
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"updated_at": "2021-11-28T01:36:37.868000Z",
"spacegroup": 14
},
{
"id": "mp-735584",
"created_at": "2022-09-04T14:44:26.825226Z",
"structure_string": "Rb8 Fe4 H8 C20 N24 O8\n1.0\n5.149278 7.026615 0.000000\n-5.149278 7.026615 0.000000\n0.000000 6.537263 17.042742\nRb Fe H C N O\n8 4 8 20 24 8\ndirect\n0.069589 0.855659 0.125373 Rb\n0.144341 0.930411 0.374627 Rb\n0.930411 0.144341 0.874627 Rb\n0.855659 0.069589 0.625373 Rb\n0.417730 0.251980 0.840619 Rb\n0.748020 0.582270 0.659381 Rb\n0.582270 0.748020 0.159381 Rb\n0.251980 0.417730 0.340619 Rb\n0.246937 0.353564 0.071066 Fe\n0.646436 0.753063 0.428934 Fe\n0.753063 0.646436 0.928934 Fe\n0.353564 0.246937 0.571066 Fe\n0.324848 0.924115 0.882942 H\n0.075885 0.675152 0.617058 H\n0.675152 0.075885 0.117058 H\n0.924115 0.324848 0.382942 H\n0.328771 0.922552 0.796909 H\n0.077448 0.671229 0.703091 H\n0.671229 0.077448 0.203091 H\n0.922552 0.328771 0.296909 H\n0.149884 0.244185 0.024170 C\n0.755815 0.850116 0.475830 C\n0.850116 0.755815 0.975830 C\n0.244185 0.149884 0.524170 C\n0.338370 0.437452 0.132029 C\n0.562548 0.661630 0.367971 C\n0.661630 0.562548 0.867971 C\n0.437452 0.338370 0.632029 C\n0.255419 0.151938 0.151763 C\n0.848062 0.744581 0.348237 C\n0.744581 0.848062 0.848237 C\n0.151938 0.255419 0.651763 C\n0.032366 0.436683 0.133512 C\n0.563317 0.967634 0.366488 C\n0.967634 0.563317 0.866488 C\n0.436683 0.032366 0.633512 C\n0.465611 0.239901 0.024971 C\n0.760099 0.534389 0.475029 C\n0.534389 0.760099 0.975029 C\n0.239901 0.465611 0.524971 C\n0.245871 0.516085 0.995851 N\n0.483915 0.754129 0.504149 N\n0.754129 0.483915 0.004149 N\n0.516085 0.245871 0.495851 N\n0.091945 0.181154 0.993684 N\n0.818846 0.908055 0.506316 N\n0.908055 0.818846 0.006316 N\n0.181154 0.091945 0.493684 N\n0.386907 0.499261 0.167089 N\n0.500739 0.613093 0.332911 N\n0.613093 0.500739 0.832911 N\n0.499261 0.386907 0.667089 N\n0.262446 0.025326 0.197673 N\n0.974674 0.737554 0.302327 N\n0.737554 0.974674 0.802327 N\n0.025326 0.262446 0.697673 N\n0.904010 0.492475 0.171274 N\n0.507525 0.095990 0.328726 N\n0.095990 0.507525 0.828726 N\n0.492475 0.904010 0.671274 N\n0.599004 0.175396 0.994924 N\n0.824604 0.400996 0.505076 N\n0.400996 0.824604 0.005076 N\n0.175396 0.599004 0.494924 N\n0.250288 0.620884 0.940619 O\n0.379116 0.749712 0.559381 O\n0.749712 0.379116 0.059381 O\n0.620884 0.250288 0.440619 O\n0.278673 0.987384 0.837248 O\n0.012616 0.721327 0.662752 O\n0.721327 0.012616 0.162752 O\n0.987384 0.278673 0.337248 O\n",
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"elements": [
"Rb",
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"band_gap": 1.7429,
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"is_magnetic": true,
"total_magnetization": 8.0011259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.774000Z",
"spacegroup": 14
}
]
}