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=-decomposes_to&page=12130",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12128",
"results": [
{
"id": "mp-1233009",
"created_at": "2022-09-04T14:44:58.875682Z",
"structure_string": "Ba1 Li1 Ti2 Bi2 O1\n1.0\n3.942674 0.000000 0.000000\n0.000000 4.915447 0.000000\n0.000000 0.000000 8.215633\nBa Li Ti Bi O\n1 1 2 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.257395 Bi\n0.000000 0.000000 0.742605 Bi\n0.500000 0.500000 0.000000 O\n",
"nsites": 7,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Ti",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Li-O-Ti",
"density": 7.028938110467786,
"density_atomic": 0.04396459964139749,
"volume": 159.21900931877775,
"volume_molar": 13.69770408264902,
"formula_full": "Ba1 Li1 Ti2 Bi2 O1",
"formula_reduced": "BaLiTi2Bi2O",
"formula_anonymous": "ABCD2E2",
"energy": -37.56675865,
"energy_per_atom": -5.366679807142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.87975865,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0462861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.601000Z",
"spacegroup": 47
},
{
"id": "mp-1244949",
"created_at": "2022-09-04T14:44:58.879377Z",
"structure_string": "Y40 O60\n1.0\n11.425430 -0.065350 0.458817\n-0.075794 11.576210 -0.502220\n0.454757 -0.491952 12.041282\nY O\n40 60\ndirect\n0.916835 0.488042 0.691527 Y\n0.905464 0.290034 0.942316 Y\n0.622593 0.205496 0.005221 Y\n0.157303 0.523068 0.915353 Y\n0.212338 0.833073 0.326649 Y\n0.857378 0.998429 0.343496 Y\n0.640763 0.898391 0.512450 Y\n0.431720 0.590029 0.778281 Y\n0.124271 0.324398 0.413829 Y\n0.345161 0.566568 0.363384 Y\n0.309484 0.039682 0.134294 Y\n0.049198 0.054764 0.530617 Y\n0.567912 0.864589 0.981277 Y\n0.699359 0.559125 0.934874 Y\n0.706389 0.768240 0.740140 Y\n0.420932 0.588668 0.071905 Y\n0.168187 0.606455 0.602965 Y\n0.652747 0.331935 0.726274 Y\n0.873599 0.468291 0.181742 Y\n0.482889 0.082302 0.703873 Y\n0.119432 0.069786 0.834894 Y\n0.013468 0.176798 0.183900 Y\n0.212552 0.309463 0.671264 Y\n0.347545 0.103349 0.452462 Y\n0.357096 0.315748 0.910720 Y\n0.342315 0.312092 0.198445 Y\n0.932496 0.780517 0.524540 Y\n0.696874 0.734614 0.200392 Y\n0.606137 0.406929 0.266821 Y\n0.997882 0.799619 0.152622 Y\n0.137004 0.541280 0.173761 Y\n0.452981 0.373500 0.516305 Y\n0.682781 0.536877 0.508266 Y\n0.289364 0.860676 0.608669 Y\n0.230302 0.813217 0.971251 Y\n0.590847 0.078162 0.251631 Y\n0.792575 0.036625 0.726788 Y\n0.843485 0.993145 0.011012 Y\n0.813965 0.294153 0.419278 Y\n0.987534 0.764364 0.794841 Y\n0.717181 0.554400 0.121143 O\n0.403138 0.011968 0.279128 O\n0.361592 0.195150 0.041564 O\n0.189156 0.180222 0.230735 O\n0.449730 0.477928 0.206405 O\n0.793080 0.401227 0.837035 O\n0.786619 0.400162 0.588389 O\n0.781484 0.141306 0.896386 O\n0.458402 0.973071 0.534938 O\n0.821029 0.807330 0.087380 O\n0.998411 0.139380 0.997834 O\n0.965540 0.610758 0.566768 O\n0.398498 0.224611 0.616013 O\n0.180712 0.190491 0.519835 O\n0.614379 0.931066 0.698739 O\n0.548652 0.740420 0.107204 O\n0.671795 0.157414 0.653957 O\n0.014026 0.433320 0.033879 O\n0.328845 0.698536 0.682527 O\n0.279776 0.463151 0.515463 O\n0.874318 0.852876 0.694271 O\n0.215059 0.961502 0.471238 O\n0.379127 0.270562 0.371364 O\n0.994636 0.092411 0.709511 O\n0.778023 0.312071 0.084310 O\n0.100076 0.803130 0.638243 O\n0.969988 0.154719 0.408229 O\n0.013913 0.858196 0.359549 O\n0.273852 0.444738 0.046955 O\n0.970505 0.342793 0.287481 O\n0.180024 0.253007 0.839963 O\n0.682897 0.897113 0.325035 O\n0.938510 0.998454 0.172442 O\n0.646322 0.029468 0.076964 O\n0.544590 0.241176 0.180636 O\n0.743029 0.899101 0.882357 O\n0.066379 0.393474 0.600255 O\n0.102128 0.677499 0.031007 O\n0.578412 0.697831 0.863629 O\n0.301113 0.445192 0.783019 O\n0.621122 0.328254 0.431081 O\n0.523189 0.471938 0.928565 O\n0.183985 0.890487 0.148526 O\n0.556446 0.478695 0.655161 O\n0.524787 0.223228 0.846238 O\n0.254574 0.715763 0.455987 O\n0.066616 0.896277 0.910840 O\n0.289189 0.008028 0.742520 O\n0.279909 0.665233 0.218212 O\n0.320901 0.649399 0.933379 O\n0.209916 0.440525 0.295723 O\n0.824652 0.639952 0.805084 O\n0.523787 0.538859 0.415350 O\n0.387879 0.923654 0.991395 O\n0.716535 0.727664 0.544308 O\n0.829302 0.966732 0.522781 O\n0.969747 0.632194 0.229139 O\n0.750230 0.144738 0.316197 O\n0.074642 0.589072 0.775905 O\n0.770171 0.474447 0.344667 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Y",
"O"
],
"chemical_system": "O-Y",
"density": 4.724422489284671,
"density_atomic": 0.06299798469866465,
"volume": 1587.3523649736637,
"volume_molar": 9.559259377590296,
"formula_full": "Y40 O60",
"formula_reduced": "Y2O3",
"formula_anonymous": "A2B3",
"energy": -930.03276424,
"energy_per_atom": -9.3003276424,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -888.8127642400001,
"band_gap": 3.021,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.767000Z",
"spacegroup": 1
},
{
"id": "mp-773482",
"created_at": "2022-09-04T14:44:58.909995Z",
"structure_string": "Li8 V12 Fe4 O32\n1.0\n8.423094 0.000000 0.000000\n0.000000 8.423094 0.000000\n0.000000 0.000000 8.514800\nLi V Fe O\n8 12 4 32\ndirect\n0.752334 0.505687 0.002132 Li\n0.997431 0.748857 0.247450 Li\n0.505687 0.247666 0.252132 Li\n0.748857 0.002569 0.497450 Li\n0.247666 0.494313 0.502132 Li\n0.002569 0.251143 0.747450 Li\n0.494313 0.752334 0.752132 Li\n0.251143 0.997431 0.997450 Li\n0.878122 0.129561 0.123103 V\n0.130804 0.374127 0.126762 V\n0.376387 0.623933 0.126329 V\n0.129561 0.121878 0.373103 V\n0.374127 0.869196 0.376762 V\n0.623933 0.623613 0.376329 V\n0.121878 0.870439 0.623103 V\n0.869196 0.625873 0.626762 V\n0.623613 0.376067 0.626329 V\n0.870439 0.878122 0.873103 V\n0.625873 0.130804 0.876762 V\n0.376067 0.376387 0.876329 V\n0.628469 0.874986 0.127730 Fe\n0.874986 0.371531 0.377730 Fe\n0.371531 0.125014 0.627730 Fe\n0.125014 0.628469 0.877730 Fe\n0.871468 0.898864 0.109459 O\n0.640734 0.113040 0.112451 O\n0.377865 0.396064 0.113308 O\n0.881500 0.352327 0.134728 O\n0.139756 0.612468 0.114720 O\n0.115698 0.135069 0.138631 O\n0.382415 0.850418 0.135239 O\n0.615132 0.635920 0.142346 O\n0.898864 0.128532 0.359459 O\n0.113040 0.359266 0.362451 O\n0.396064 0.622135 0.363308 O\n0.352327 0.118500 0.384728 O\n0.612468 0.860244 0.364720 O\n0.135069 0.884302 0.388631 O\n0.850418 0.617585 0.385239 O\n0.635920 0.384868 0.392346 O\n0.128532 0.101136 0.609459 O\n0.359266 0.886960 0.612451 O\n0.622135 0.603936 0.613308 O\n0.118500 0.647673 0.634728 O\n0.860244 0.387532 0.614720 O\n0.884302 0.864931 0.638631 O\n0.617585 0.149582 0.635239 O\n0.384868 0.364080 0.642346 O\n0.101136 0.871468 0.859459 O\n0.886960 0.640734 0.862451 O\n0.603936 0.377865 0.863308 O\n0.647673 0.881500 0.884728 O\n0.387532 0.139756 0.864720 O\n0.864931 0.115698 0.888631 O\n0.149582 0.382415 0.885239 O\n0.364080 0.615132 0.892346 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 3.854226434042481,
"density_atomic": 0.09269798221073802,
"volume": 604.112394514592,
"volume_molar": 6.496517633263437,
"formula_full": "Li8 V12 Fe4 O32",
"formula_reduced": "Li2V3FeO8",
"formula_anonymous": "AB2C3D8",
"energy": -447.87904463,
"energy_per_atom": -7.997840082678572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.47104463,
"band_gap": 1.2138,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9992443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.158000Z",
"spacegroup": 78
},
{
"id": "mp-1206660",
"created_at": "2022-09-04T14:45:01.114576Z",
"structure_string": "Rb3 La1 Br6\n1.0\n0.000000 6.208362 6.208362\n6.208362 0.000000 6.208362\n6.208362 6.208362 0.000000\nRb La Br\n3 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 La\n0.764344 0.235656 0.235656 Br\n0.235656 0.764344 0.764344 Br\n0.235656 0.764344 0.235656 Br\n0.764344 0.235656 0.764344 Br\n0.235656 0.235656 0.764344 Br\n0.764344 0.764344 0.235656 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"La",
"Br"
],
"chemical_system": "Br-La-Rb",
"density": 3.0350332416417585,
"density_atomic": 0.02089483318348611,
"volume": 478.5872139866298,
"volume_molar": 28.821195685637253,
"formula_full": "Rb3 La1 Br6",
"formula_reduced": "Rb3LaBr6",
"formula_anonymous": "AB3C6",
"energy": -39.11067907,
"energy_per_atom": -3.9110679070000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.90667907,
"band_gap": 3.8366,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.419000Z",
"spacegroup": 225
},
{
"id": "mp-10340",
"created_at": "2022-09-04T14:44:58.455853Z",
"structure_string": "Na4 Ge2 Te2 O12\n1.0\n2.592027 -4.489522 0.000000\n2.592027 4.489522 0.000000\n0.000000 0.000000 10.822410\nNa Ge Te O\n4 2 2 12\ndirect\n0.666667 0.333333 0.959600 Na\n0.666667 0.333333 0.540400 Na\n0.333333 0.666667 0.459600 Na\n0.333333 0.666667 0.040400 Na\n0.333333 0.666667 0.750000 Ge\n0.666667 0.333333 0.250000 Ge\n0.000000 0.000000 0.250000 Te\n0.000000 0.000000 0.750000 Te\n0.944736 0.661227 0.147976 O\n0.338773 0.283510 0.147976 O\n0.716490 0.055264 0.147976 O\n0.338773 0.055264 0.352024 O\n0.716490 0.661227 0.352024 O\n0.944736 0.283510 0.352024 O\n0.055264 0.338773 0.852024 O\n0.661227 0.716490 0.852024 O\n0.055264 0.716490 0.647976 O\n0.283510 0.338773 0.647976 O\n0.661227 0.944736 0.647976 O\n0.283510 0.944736 0.852024 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"Ge",
"Te",
"O"
],
"chemical_system": "Ge-Na-O-Te",
"density": 4.512172789450674,
"density_atomic": 0.0794029050641077,
"volume": 251.8799530552762,
"volume_molar": 7.584282659605327,
"formula_full": "Na4 Ge2 Te2 O12",
"formula_reduced": "Na2GeTeO6",
"formula_anonymous": "ABC2D6",
"energy": -119.20660855,
"energy_per_atom": -5.9603304275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.96260855,
"band_gap": 2.6629,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006018,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.373000Z",
"spacegroup": 163
},
{
"id": "mp-1189680",
"created_at": "2022-09-04T14:44:58.470368Z",
"structure_string": "Na8 B4 N4\n1.0\n0.000000 -9.580832 0.000000\n-5.806662 0.000000 0.000000\n0.000000 0.000000 -5.271412\nNa B N\n8 4 4\ndirect\n0.750000 0.542001 0.500000 Na\n0.250000 0.457999 0.000000 Na\n0.250000 0.457999 0.500000 Na\n0.750000 0.542001 0.000000 Na\n0.485801 0.810500 0.250000 Na\n0.514199 0.189500 0.750000 Na\n0.014199 0.810500 0.750000 Na\n0.985801 0.189500 0.250000 Na\n0.750000 0.030758 0.500000 B\n0.250000 0.969242 0.000000 B\n0.250000 0.969242 0.500000 B\n0.750000 0.030758 0.000000 B\n0.750298 0.933419 0.250000 N\n0.249702 0.066581 0.750000 N\n0.749702 0.933419 0.750000 N\n0.250298 0.066581 0.250000 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"B",
"N"
],
"chemical_system": "B-N-Na",
"density": 1.6034989302063756,
"density_atomic": 0.05455860406965167,
"volume": 293.2626351578528,
"volume_molar": 11.037930428556963,
"formula_full": "Na8 B4 N4",
"formula_reduced": "Na2BN",
"formula_anonymous": "ABC2",
"energy": -73.07495379000001,
"energy_per_atom": -4.567184611875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.63095379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0069281,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.820000Z",
"spacegroup": 57
},
{
"id": "mp-601924",
"created_at": "2022-09-04T14:44:58.475425Z",
"structure_string": "Bi4 H96 C24 I24 N12\n1.0\n9.600555 -15.794758 0.000000\n9.600555 15.794758 0.000000\n-16.384857 0.000000 8.554617\nBi H C I N\n4 96 24 24 12\ndirect\n0.000000 0.500000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 Bi\n0.500000 0.000000 0.000000 Bi\n0.923842 0.542750 0.675575 H\n0.213042 0.255068 0.434866 H\n0.124453 0.178376 0.439133 H\n0.116873 0.698178 0.451885 H\n0.336120 0.497157 0.939367 H\n0.076158 0.457250 0.324425 H\n0.987801 0.181687 0.954321 H\n0.241828 0.864484 0.379934 H\n0.620066 0.758172 0.135516 H\n0.415015 0.647907 0.879596 H\n0.879596 0.415015 0.647907 H\n0.554604 0.316342 0.919281 H\n0.981683 0.104720 0.199567 H\n0.821624 0.560867 0.875547 H\n0.384424 0.479298 0.192847 H\n0.488927 0.579254 0.961550 H\n0.012199 0.818313 0.045679 H\n0.627892 0.295378 0.435126 H\n0.895280 0.800433 0.018318 H\n0.516982 0.903285 0.700062 H\n0.584985 0.352093 0.120404 H\n0.548115 0.883127 0.301822 H\n0.978350 0.797350 0.115944 H\n0.045679 0.012199 0.818313 H\n0.565134 0.786958 0.744932 H\n0.903285 0.700062 0.516982 H\n0.698178 0.451885 0.116873 H\n0.834310 0.071966 0.621307 H\n0.435126 0.627892 0.295378 H\n0.104720 0.199567 0.981683 H\n0.621307 0.834310 0.071966 H\n0.202650 0.884056 0.021650 H\n0.080719 0.445396 0.683658 H\n0.663880 0.502843 0.060633 H\n0.018318 0.895280 0.800433 H\n0.704622 0.564874 0.372108 H\n0.744932 0.565134 0.786958 H\n0.647907 0.879596 0.415015 H\n0.579254 0.961550 0.488927 H\n0.954321 0.987801 0.181687 H\n0.445396 0.683658 0.080719 H\n0.818313 0.045679 0.012199 H\n0.379934 0.241828 0.864484 H\n0.683658 0.080719 0.445396 H\n0.497157 0.939367 0.336120 H\n0.301822 0.548115 0.883127 H\n0.939367 0.336120 0.497157 H\n0.352093 0.120404 0.584985 H\n0.884056 0.021650 0.202650 H\n0.115944 0.978350 0.797350 H\n0.135516 0.620066 0.758172 H\n0.299938 0.483018 0.096715 H\n0.479298 0.192847 0.384424 H\n0.807153 0.615576 0.520702 H\n0.181687 0.954321 0.987801 H\n0.542750 0.675575 0.923842 H\n0.324425 0.076158 0.457250 H\n0.316342 0.919281 0.554604 H\n0.255068 0.434866 0.213042 H\n0.120404 0.584985 0.352093 H\n0.615576 0.520702 0.807153 H\n0.758172 0.135516 0.620066 H\n0.875547 0.821624 0.560867 H\n0.451885 0.116873 0.698178 H\n0.864484 0.379934 0.241828 H\n0.797350 0.115944 0.978350 H\n0.961550 0.488927 0.579254 H\n0.883127 0.301822 0.548115 H\n0.192847 0.384424 0.479298 H\n0.372108 0.704622 0.564874 H\n0.434866 0.213042 0.255068 H\n0.071966 0.621307 0.834310 H\n0.021650 0.202650 0.884056 H\n0.457250 0.324425 0.076158 H\n0.560867 0.875547 0.821624 H\n0.439133 0.124453 0.178376 H\n0.919281 0.554604 0.316342 H\n0.096715 0.299938 0.483018 H\n0.564874 0.372108 0.704622 H\n0.199567 0.981683 0.104720 H\n0.786958 0.744932 0.565134 H\n0.675575 0.923842 0.542750 H\n0.483018 0.096715 0.299938 H\n0.378693 0.165690 0.928034 H\n0.060633 0.663880 0.502843 H\n0.165690 0.928034 0.378693 H\n0.520702 0.807153 0.615576 H\n0.928034 0.378693 0.165690 H\n0.700062 0.516982 0.903285 H\n0.800433 0.018318 0.895280 H\n0.502843 0.060633 0.663880 H\n0.511073 0.420746 0.038450 H\n0.178376 0.439133 0.124453 H\n0.038450 0.511073 0.420746 H\n0.295378 0.435126 0.627892 H\n0.420746 0.038450 0.511073 H\n0.389717 0.592500 0.976808 C\n0.819003 0.657774 0.494276 C\n0.292052 0.030943 0.476801 C\n0.180997 0.342226 0.505724 C\n0.024746 0.928506 0.765205 C\n0.030943 0.476801 0.292052 C\n0.707948 0.969057 0.523199 C\n0.407500 0.023192 0.610283 C\n0.969057 0.523199 0.707948 C\n0.523199 0.707948 0.969057 C\n0.976808 0.389717 0.592500 C\n0.342226 0.505724 0.180997 C\n0.476801 0.292052 0.030943 C\n0.023192 0.610283 0.407500 C\n0.592500 0.976808 0.389717 C\n0.494276 0.819003 0.657774 C\n0.071494 0.234795 0.975254 C\n0.610283 0.407500 0.023192 C\n0.234795 0.975254 0.071494 C\n0.928506 0.765205 0.024746 C\n0.975254 0.071494 0.234795 C\n0.657774 0.494276 0.819003 C\n0.505724 0.180997 0.342226 C\n0.765205 0.024746 0.928506 C\n0.702848 0.295125 0.676583 I\n0.895618 0.085634 0.441028 I\n0.318276 0.219032 0.383777 I\n0.797281 0.197596 0.846747 I\n0.704875 0.323417 0.297152 I\n0.558972 0.104382 0.914366 I\n0.297152 0.704875 0.323417 I\n0.085634 0.441028 0.895618 I\n0.681724 0.780968 0.616223 I\n0.441028 0.895618 0.085634 I\n0.676583 0.702848 0.295125 I\n0.802404 0.153253 0.202719 I\n0.846747 0.797281 0.197596 I\n0.383777 0.318276 0.219032 I\n0.197596 0.846747 0.797281 I\n0.323417 0.297152 0.704875 I\n0.616223 0.681724 0.780968 I\n0.153253 0.202719 0.802404 I\n0.219032 0.383777 0.318276 I\n0.780968 0.616223 0.681724 I\n0.295125 0.676583 0.702848 I\n0.914366 0.558972 0.104382 I\n0.202719 0.802404 0.153253 I\n0.104382 0.914366 0.558972 I\n0.787699 0.592418 0.871424 N\n0.488835 0.340093 0.984999 N\n0.511165 0.659907 0.015001 N\n0.015001 0.511165 0.659907 N\n0.659907 0.015001 0.511165 N\n0.871424 0.787699 0.592418 N\n0.128576 0.212301 0.407582 N\n0.407582 0.128576 0.212301 N\n0.212301 0.407582 0.128576 N\n0.592418 0.871424 0.787699 N\n0.984999 0.488835 0.340093 N\n0.340093 0.984999 0.488835 N\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Bi",
"H",
"C",
"I",
"N"
],
"chemical_system": "Bi-C-H-I-N",
"density": 2.8384172297992714,
"density_atomic": 0.061670873581243686,
"volume": 2594.4176028124516,
"volume_molar": 9.76496749647397,
"formula_full": "Bi4 H96 C24 I24 N12",
"formula_reduced": "BiH24C6(I2N)3",
"formula_anonymous": "AB3C6D6E24",
"energy": -757.0664267,
"energy_per_atom": -4.731665166875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -743.6384267,
"band_gap": 2.7436000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0039247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.205000Z",
"spacegroup": 148
},
{
"id": "mp-510670",
"created_at": "2022-09-04T14:44:58.485675Z",
"structure_string": "Fe2 H2 O4\n1.0\n3.060091 0.000000 0.000000\n0.000000 4.484512 0.000000\n0.000000 0.000000 5.043163\nFe H O\n2 2 4\ndirect\n0.000000 0.723025 0.010225 Fe\n0.500000 0.276975 0.510225 Fe\n0.000000 0.813865 0.491545 H\n0.500000 0.186135 0.991545 H\n0.000000 0.994404 0.368415 O\n0.500000 0.005596 0.868415 O\n0.000000 0.510153 0.661614 O\n0.500000 0.489847 0.161614 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 4.2637574667318825,
"density_atomic": 0.11559457424259252,
"volume": 69.20740054122957,
"volume_molar": 5.209708846162309,
"formula_full": "Fe2 H2 O4",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy": -55.50913465,
"energy_per_atom": -6.93864183125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.24913465,
"band_gap": 1.8729,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0001365,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.328000Z",
"spacegroup": 31
},
{
"id": "mp-1187324",
"created_at": "2022-09-04T14:44:58.486738Z",
"structure_string": "Tb3 Th1\n1.0\n-2.537780 2.537780 5.004914\n2.537780 -2.537780 5.004914\n2.537780 2.537780 -5.004914\nTb Th\n3 1\ndirect\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Th\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tb",
"Th"
],
"chemical_system": "Tb-Th",
"density": 9.128867428021065,
"density_atomic": 0.031023831988852658,
"volume": 128.93313764196705,
"volume_molar": 19.4113375877095,
"formula_full": "Tb3 Th1",
"formula_reduced": "Tb3Th",
"formula_anonymous": "AB3",
"energy": -21.07852016,
"energy_per_atom": -5.26963004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.07852016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.017000Z",
"spacegroup": 139
},
{
"id": "mp-1176402",
"created_at": "2022-09-04T14:44:58.494591Z",
"structure_string": "Na8 Ni4 P4 C4 O28\n1.0\n6.617990 0.000000 0.000000\n0.007158 8.928529 0.000000\n0.027807 0.269539 10.347878\nNa Ni P C O\n8 4 4 4 28\ndirect\n0.008418 0.753085 0.877399 Na\n0.493497 0.754398 0.883105 Na\n0.463896 0.734537 0.378257 Na\n0.510409 0.260974 0.629978 Na\n0.988121 0.260660 0.633761 Na\n0.511994 0.252113 0.115782 Na\n0.989714 0.252385 0.111968 Na\n0.769888 0.076115 0.388264 Na\n0.752546 0.651477 0.604060 Ni\n0.753989 0.647996 0.112322 Ni\n0.253498 0.352491 0.890482 Ni\n0.247850 0.349749 0.392255 Ni\n0.249729 0.579349 0.645242 P\n0.251272 0.575253 0.142004 P\n0.751180 0.424727 0.856780 P\n0.748493 0.418274 0.359904 P\n0.744447 0.928640 0.637442 C\n0.748327 0.926962 0.141659 C\n0.250888 0.076988 0.859172 C\n0.253216 0.077058 0.356980 C\n0.251279 0.937245 0.848501 O\n0.264076 0.939154 0.340388 O\n0.739840 0.866559 0.525299 O\n0.754350 0.867784 0.028550 O\n0.747359 0.835955 0.735986 O\n0.740360 0.831079 0.237796 O\n0.059554 0.674038 0.618102 O\n0.436225 0.673520 0.605315 O\n0.063720 0.667586 0.101193 O\n0.439368 0.670782 0.105564 O\n0.750285 0.576706 0.925684 O\n0.737864 0.568879 0.427136 O\n0.258004 0.546069 0.795865 O\n0.255398 0.538448 0.290321 O\n0.749144 0.455218 0.706505 O\n0.751956 0.447433 0.209471 O\n0.247703 0.427257 0.575989 O\n0.254133 0.422956 0.072488 O\n0.564593 0.328225 0.893914 O\n0.940541 0.330691 0.892198 O\n0.564235 0.315313 0.394927 O\n0.934968 0.321300 0.400142 O\n0.251349 0.171623 0.761405 O\n0.246418 0.176096 0.261668 O\n0.250296 0.141983 0.970705 O\n0.247064 0.136268 0.471074 O\n0.747625 0.070388 0.646225 O\n0.751074 0.067965 0.159755 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.8206256376374186,
"density_atomic": 0.078502577701424,
"volume": 611.4448901609672,
"volume_molar": 7.671264990691842,
"formula_full": "Na8 Ni4 P4 C4 O28",
"formula_reduced": "Na2NiPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -330.69217827999995,
"energy_per_atom": -6.889420380833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.29217828,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0004917,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.753000Z",
"spacegroup": 1
},
{
"id": "mp-1221511",
"created_at": "2022-09-04T14:44:58.502949Z",
"structure_string": "Na4 Mg10 Si24 O60\n1.0\n5.137134 -8.897776 0.000000\n5.137134 8.897776 0.000000\n0.000000 0.000000 14.422873\nNa Mg Si O\n4 10 24 60\ndirect\n0.666667 0.333333 0.750000 Na\n0.333333 0.666667 0.250000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.996157 Mg\n0.333333 0.666667 0.503843 Mg\n0.666667 0.333333 0.496157 Mg\n0.666667 0.333333 0.003843 Mg\n0.500413 0.500413 0.000000 Mg\n0.499587 0.000000 0.000000 Mg\n0.000000 0.499587 0.000000 Mg\n0.500413 0.500413 0.500000 Mg\n0.499587 0.000000 0.500000 Mg\n0.000000 0.499587 0.500000 Mg\n0.764192 0.649584 0.860841 Si\n0.350416 0.114608 0.860841 Si\n0.885392 0.235808 0.860841 Si\n0.764192 0.649584 0.639159 Si\n0.350416 0.114608 0.639159 Si\n0.885392 0.235808 0.639159 Si\n0.649584 0.764192 0.360841 Si\n0.114608 0.350416 0.360841 Si\n0.235808 0.885392 0.360841 Si\n0.649584 0.764192 0.139159 Si\n0.114608 0.350416 0.139159 Si\n0.235808 0.885392 0.139159 Si\n0.237399 0.352738 0.639727 Si\n0.647262 0.884661 0.639727 Si\n0.115339 0.762601 0.639727 Si\n0.237399 0.352738 0.860273 Si\n0.647262 0.884661 0.860273 Si\n0.115339 0.762601 0.860273 Si\n0.352738 0.237399 0.139727 Si\n0.884661 0.647262 0.139727 Si\n0.762601 0.115339 0.139727 Si\n0.352738 0.237399 0.360273 Si\n0.884661 0.647262 0.360273 Si\n0.762601 0.115339 0.360273 Si\n0.943159 0.725740 0.884899 O\n0.274260 0.217419 0.884899 O\n0.782581 0.056841 0.884899 O\n0.943159 0.725740 0.615101 O\n0.274260 0.217419 0.615101 O\n0.782581 0.056841 0.615101 O\n0.725740 0.943159 0.384899 O\n0.217419 0.274260 0.384899 O\n0.056841 0.782581 0.384899 O\n0.725740 0.943159 0.115101 O\n0.217419 0.274260 0.115101 O\n0.056841 0.782581 0.115101 O\n0.057216 0.274806 0.615039 O\n0.725194 0.782409 0.615039 O\n0.217591 0.942784 0.615039 O\n0.057216 0.274806 0.884961 O\n0.725194 0.782409 0.884961 O\n0.217591 0.942784 0.884961 O\n0.274806 0.057216 0.115039 O\n0.782409 0.725194 0.115039 O\n0.942784 0.217591 0.115039 O\n0.274806 0.057216 0.384961 O\n0.782409 0.725194 0.384961 O\n0.942784 0.217591 0.384961 O\n0.658060 0.501268 0.920140 O\n0.498732 0.156793 0.920140 O\n0.843207 0.341940 0.920140 O\n0.658060 0.501268 0.579860 O\n0.498732 0.156793 0.579860 O\n0.843207 0.341940 0.579860 O\n0.501268 0.658060 0.420140 O\n0.156793 0.498732 0.420140 O\n0.341940 0.843207 0.420140 O\n0.501268 0.658060 0.079860 O\n0.156793 0.498732 0.079860 O\n0.341940 0.843207 0.079860 O\n0.341003 0.495930 0.576747 O\n0.504070 0.845073 0.576747 O\n0.154927 0.658997 0.576747 O\n0.341003 0.495930 0.923253 O\n0.504070 0.845073 0.923253 O\n0.154927 0.658997 0.923253 O\n0.495930 0.341003 0.076747 O\n0.845073 0.504070 0.076747 O\n0.658997 0.154927 0.076747 O\n0.495930 0.341003 0.423253 O\n0.845073 0.504070 0.423253 O\n0.658997 0.154927 0.423253 O\n0.738714 0.602555 0.750000 O\n0.397445 0.136159 0.750000 O\n0.863841 0.261286 0.750000 O\n0.602555 0.738714 0.250000 O\n0.136159 0.397445 0.250000 O\n0.261286 0.863841 0.250000 O\n0.261324 0.390898 0.750000 O\n0.609102 0.870426 0.750000 O\n0.129574 0.738676 0.750000 O\n0.390898 0.261324 0.250000 O\n0.870426 0.609102 0.250000 O\n0.738676 0.129574 0.250000 O\n",
"nsites": 98,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-Na-O-Si",
"density": 2.4797974391324202,
"density_atomic": 0.0743262014545371,
"volume": 1318.5121542898084,
"volume_molar": 8.102312027453127,
"formula_full": "Na4 Mg10 Si24 O60",
"formula_reduced": "Na2Mg5(Si2O5)6",
"formula_anonymous": "A2B5C12D30",
"energy": -759.36851487,
"energy_per_atom": -7.748658315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -718.14851487,
"band_gap": 4.6080000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.970000Z",
"spacegroup": 190
},
{
"id": "mp-1217996",
"created_at": "2022-09-04T14:44:58.505860Z",
"structure_string": "Ta1 Cu3 Se3 S1\n1.0\n4.027809 -3.985749 0.000000\n4.027809 3.985749 0.000000\n0.083680 0.000000 5.665901\nTa Cu Se S\n1 3 3 1\ndirect\n0.999530 0.999530 0.999530 Ta\n0.006300 0.497648 0.006300 Cu\n0.006300 0.006300 0.497648 Cu\n0.497648 0.006300 0.006300 Cu\n0.255810 0.750344 0.750344 Se\n0.750344 0.750344 0.255810 Se\n0.750344 0.255810 0.750344 Se\n0.233723 0.233723 0.233723 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ta",
"Cu",
"Se",
"S"
],
"chemical_system": "Cu-S-Se-Ta",
"density": 5.846707643517421,
"density_atomic": 0.043975642734348765,
"volume": 181.91888742427204,
"volume_molar": 13.694264337144501,
"formula_full": "Ta1 Cu3 Se3 S1",
"formula_reduced": "TaCu3Se3S",
"formula_anonymous": "ABC3D3",
"energy": -45.0375934,
"energy_per_atom": -5.629699175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.1185934,
"band_gap": 1.6491000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.608000Z",
"spacegroup": 160
}
]
}