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{
"id": "mp-973748",
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{
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{
"id": "mp-1072518",
"created_at": "2022-09-04T14:42:23.411307Z",
"structure_string": "In4 Cu2\n1.0\n-3.593269 3.593269 2.550470\n3.593269 -3.593269 2.550470\n3.593269 3.593269 -2.550470\nIn Cu\n4 2\ndirect\n0.152871 0.652871 0.805741 In\n0.847129 0.347129 0.194259 In\n0.347129 0.152871 0.500000 In\n0.652871 0.847129 0.500000 In\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n",
"nsites": 6,
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"spacegroup": 140
},
{
"id": "mp-1186737",
"created_at": "2022-09-04T14:42:21.908300Z",
"structure_string": "Pr3 Th1\n1.0\n-2.599122 2.599122 5.215070\n2.599122 -2.599122 5.215070\n2.599122 2.599122 -5.215070\nPr Th\n3 1\ndirect\n0.750000 0.250000 0.500000 Pr\n0.250000 0.750000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Th\n",
"nsites": 4,
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"density": 7.71539993975347,
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"volume": 140.92026918648807,
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"formula_full": "Pr3 Th1",
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"spacegroup": 139
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{
"id": "mp-22866",
"created_at": "2022-09-04T14:42:44.944446Z",
"structure_string": "Ho1 Bi1\n1.0\n0.000000 3.154305 3.154305\n3.154305 0.000000 3.154305\n3.154305 3.154305 0.000000\nHo Bi\n1 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Bi\n",
"nsites": 2,
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"elements": [
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"density": 9.891814539523095,
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"formula_full": "Ho1 Bi1",
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"updated_at": "2021-11-28T01:35:59.878000Z",
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},
{
"id": "mp-20512",
"created_at": "2022-09-04T14:42:28.022945Z",
"structure_string": "Fe2 Sn2\n1.0\n2.043051 -3.538669 0.000000\n2.043051 3.538669 0.000000\n0.000000 0.000000 5.112719\nFe Sn\n2 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.250000 Sn\n0.666667 0.333333 0.750000 Sn\n",
"nsites": 4,
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"density": 7.841701693890062,
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"volume": 73.92665727037452,
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"formula_full": "Fe2 Sn2",
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"formula_anonymous": "AB",
"energy": -24.22271285,
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"updated_at": "2021-11-28T01:35:46.855000Z",
"spacegroup": 194
},
{
"id": "mp-12900",
"created_at": "2022-09-04T14:42:44.946507Z",
"structure_string": "Ho4 Si4\n1.0\n3.820294 0.000000 0.000000\n0.000000 5.668033 0.000000\n0.000000 0.000000 7.871217\nHo Si\n4 4\ndirect\n0.250000 0.114833 0.820695 Ho\n0.750000 0.885167 0.179305 Ho\n0.750000 0.614833 0.679305 Ho\n0.250000 0.385167 0.320695 Ho\n0.250000 0.630343 0.961654 Si\n0.750000 0.369657 0.038346 Si\n0.750000 0.130343 0.538346 Si\n0.250000 0.869657 0.461654 Si\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"density": 7.5219588455881095,
"density_atomic": 0.04693739090890356,
"volume": 170.43981024694065,
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"formula_full": "Ho4 Si4",
"formula_reduced": "HoSi",
"formula_anonymous": "AB",
"energy": -46.34381528,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:55.427000Z",
"spacegroup": 62
},
{
"id": "mp-1071453",
"created_at": "2022-09-04T14:42:27.994007Z",
"structure_string": "Nd4 Bi2\n1.0\n-2.323323 2.323323 9.110545\n2.323323 -2.323323 9.110545\n2.323323 2.323323 -9.110545\nNd Bi\n4 2\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.820800 0.820800 0.000000 Nd\n0.179200 0.179200 0.000000 Nd\n0.639024 0.639024 0.000000 Bi\n0.360976 0.360976 0.000000 Bi\n",
"nsites": 6,
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],
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"density": 8.398806340937972,
"density_atomic": 0.030501957940259426,
"volume": 196.7086838081506,
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"formula_full": "Nd4 Bi2",
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"spacegroup": 139
},
{
"id": "mp-638765",
"created_at": "2022-09-04T14:42:23.433006Z",
"structure_string": "Al4 O6\n1.0\n2.833769 0.000000 0.000000\n0.127806 4.934314 0.000000\n0.757578 1.288093 8.918799\nAl O\n4 6\ndirect\n0.607786 0.881022 0.634166 Al\n0.926712 0.661281 0.183184 Al\n0.392214 0.118978 0.365834 Al\n0.073288 0.338719 0.816816 Al\n0.472603 0.615079 0.045441 O\n0.399396 0.853992 0.245136 O\n0.099547 0.663107 0.696350 O\n0.600604 0.146008 0.754864 O\n0.900453 0.336893 0.303650 O\n0.527397 0.384921 0.954559 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.7152933486185846,
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"volume": 124.7089447312713,
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"formula_full": "Al4 O6",
"formula_reduced": "Al2O3",
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"energy": -70.93593375,
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{
"id": "mp-12241",
"created_at": "2022-09-04T14:42:21.521604Z",
"structure_string": "Ca22 Sb20\n1.0\n-6.032761 6.032761 8.686920\n6.032761 -6.032761 8.686920\n6.032761 6.032761 -8.686920\nCa Sb\n22 20\ndirect\n0.440544 0.189024 0.251520 Ca\n0.189024 0.937505 0.748480 Ca\n0.189024 0.440544 0.251520 Ca\n0.559456 0.810976 0.748480 Ca\n0.062495 0.810976 0.251520 Ca\n0.810976 0.062495 0.251520 Ca\n0.810976 0.559456 0.748480 Ca\n0.937505 0.189024 0.748480 Ca\n0.164456 0.164456 0.328912 Ca\n0.164456 0.835544 0.000000 Ca\n0.835544 0.164456 0.000000 Ca\n0.835544 0.835544 0.671088 Ca\n0.334983 0.334983 0.000000 Ca\n0.665017 0.665017 0.000000 Ca\n0.735960 0.396627 0.339333 Ca\n0.396627 0.057293 0.660667 Ca\n0.396627 0.735960 0.339333 Ca\n0.264040 0.603373 0.660667 Ca\n0.942707 0.603373 0.339333 Ca\n0.603373 0.942707 0.339333 Ca\n0.603373 0.264040 0.660667 Ca\n0.057293 0.396627 0.660667 Ca\n0.000000 0.348326 0.348326 Sb\n0.348326 0.000000 0.348326 Sb\n0.651674 0.000000 0.651674 Sb\n0.000000 0.651674 0.651674 Sb\n0.128194 0.128194 0.000000 Sb\n0.871806 0.871806 0.000000 Sb\n0.373561 0.373561 0.747121 Sb\n0.373561 0.626439 0.000000 Sb\n0.626439 0.373561 0.000000 Sb\n0.626439 0.626439 0.252879 Sb\n0.750000 0.250000 0.500000 Sb\n0.250000 0.750000 0.500000 Sb\n0.530931 0.530931 0.412462 Sb\n0.530931 0.118470 0.000000 Sb\n0.118470 0.530931 0.000000 Sb\n0.469069 0.881530 0.000000 Sb\n0.881530 0.469069 0.000000 Sb\n0.881530 0.881530 0.412462 Sb\n0.469069 0.469069 0.587538 Sb\n0.118470 0.118470 0.587538 Sb\n",
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"volume": 1264.614199032198,
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"formula_full": "Ca22 Sb20",
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{
"id": "mp-1074320",
"created_at": "2022-09-04T14:42:28.294201Z",
"structure_string": "Mg8 Si6\n1.0\n4.915148 -1.505430 4.384578\n-3.183421 5.977238 2.159924\n-1.087251 -1.823950 7.994382\nMg Si\n8 6\ndirect\n0.868629 0.772255 0.683934 Mg\n0.408233 0.945187 0.165912 Mg\n0.789373 0.503947 0.407902 Mg\n0.312657 0.633703 0.537576 Mg\n0.807926 0.410720 0.045697 Mg\n0.372648 0.888698 0.814096 Mg\n0.930945 0.061754 0.249492 Mg\n0.094678 0.154951 0.792214 Mg\n0.746398 0.311226 0.761574 Si\n0.353414 0.480585 0.844545 Si\n0.749491 0.746307 0.117721 Si\n0.053933 0.214189 0.482053 Si\n0.331515 0.548289 0.141159 Si\n0.429980 0.078071 0.456205 Si\n",
"nsites": 14,
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"elements": [
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"volume": 273.4065416790412,
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"formula_full": "Mg8 Si6",
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{
"id": "mp-27709",
"created_at": "2022-09-04T14:42:21.490049Z",
"structure_string": "Bi48 Br56\n1.0\n9.194298 0.000000 0.000000\n0.000000 16.017282 0.000000\n0.000000 0.000000 24.462217\nBi Br\n48 56\ndirect\n0.821353 0.834477 0.805120 Bi\n0.821353 0.165523 0.194880 Bi\n0.678647 0.334477 0.694880 Bi\n0.678647 0.665523 0.305120 Bi\n0.178647 0.165523 0.194880 Bi\n0.178647 0.834477 0.805120 Bi\n0.321353 0.665523 0.305120 Bi\n0.321353 0.334477 0.694880 Bi\n0.816657 0.781900 0.950448 Bi\n0.816657 0.218100 0.049552 Bi\n0.683343 0.281900 0.549552 Bi\n0.683343 0.718100 0.450448 Bi\n0.183343 0.218100 0.049552 Bi\n0.183343 0.781900 0.950448 Bi\n0.316657 0.718100 0.450448 Bi\n0.316657 0.281900 0.549552 Bi\n0.744582 0.656354 0.851564 Bi\n0.744582 0.343646 0.148436 Bi\n0.755418 0.156354 0.648436 Bi\n0.755418 0.843646 0.351564 Bi\n0.255418 0.343646 0.148436 Bi\n0.255418 0.656354 0.851564 Bi\n0.244582 0.843646 0.351564 Bi\n0.244582 0.156354 0.648436 Bi\n0.000000 0.614509 0.932788 Bi\n0.000000 0.385491 0.067212 Bi\n0.500000 0.114509 0.567212 Bi\n0.500000 0.885491 0.432788 Bi\n0.000000 0.925605 0.898602 Bi\n0.000000 0.074395 0.101398 Bi\n0.500000 0.425605 0.601398 Bi\n0.500000 0.574395 0.398602 Bi\n0.000000 0.672123 0.766944 Bi\n0.000000 0.327877 0.233056 Bi\n0.500000 0.172123 0.733056 Bi\n0.500000 0.827877 0.266944 Bi\n0.000000 0.903691 0.599222 Bi\n0.000000 0.096309 0.400778 Bi\n0.500000 0.403691 0.900778 Bi\n0.500000 0.596309 0.099222 Bi\n0.000000 0.321672 0.855662 Bi\n0.000000 0.678328 0.144338 Bi\n0.500000 0.821672 0.644338 Bi\n0.500000 0.178328 0.355662 Bi\n0.000000 0.544315 0.587649 Bi\n0.000000 0.455685 0.412351 Bi\n0.500000 0.044315 0.912351 Bi\n0.500000 0.955685 0.087649 Bi\n0.808896 0.791663 0.669308 Br\n0.808896 0.208337 0.330692 Br\n0.691104 0.291663 0.830692 Br\n0.691104 0.708337 0.169308 Br\n0.191104 0.208337 0.330692 Br\n0.191104 0.791663 0.669308 Br\n0.308896 0.708337 0.169308 Br\n0.308896 0.291663 0.830692 Br\n0.777134 0.554210 0.664107 Br\n0.777134 0.445790 0.335893 Br\n0.722866 0.054210 0.835893 Br\n0.722866 0.945790 0.164107 Br\n0.222866 0.445790 0.335893 Br\n0.222866 0.554210 0.664107 Br\n0.277134 0.945790 0.164107 Br\n0.277134 0.054210 0.835893 Br\n0.693309 0.919436 0.560484 Br\n0.693309 0.080564 0.439516 Br\n0.806691 0.419436 0.939516 Br\n0.806691 0.580564 0.060484 Br\n0.306691 0.080564 0.439516 Br\n0.306691 0.919436 0.560484 Br\n0.193309 0.580564 0.060484 Br\n0.193309 0.419436 0.939516 Br\n0.723822 0.000000 0.000000 Br\n0.776178 0.500000 0.500000 Br\n0.276178 0.000000 0.000000 Br\n0.223822 0.500000 0.500000 Br\n0.000000 0.078044 0.556367 Br\n0.000000 0.921956 0.443633 Br\n0.500000 0.578044 0.943633 Br\n0.500000 0.421956 0.056367 Br\n0.000000 0.367974 0.608564 Br\n0.000000 0.632026 0.391436 Br\n0.500000 0.867974 0.891436 Br\n0.500000 0.132026 0.108564 Br\n0.000000 0.223330 0.755539 Br\n0.000000 0.776670 0.244461 Br\n0.500000 0.723330 0.744461 Br\n0.500000 0.276670 0.255539 Br\n0.000000 0.180401 0.939193 Br\n0.000000 0.819599 0.060807 Br\n0.500000 0.680401 0.560807 Br\n0.500000 0.319599 0.439193 Br\n0.000000 0.994463 0.696004 Br\n0.000000 0.005537 0.303996 Br\n0.500000 0.494463 0.803996 Br\n0.500000 0.505537 0.196004 Br\n0.000000 0.719103 0.540230 Br\n0.000000 0.280897 0.459770 Br\n0.500000 0.219103 0.959770 Br\n0.500000 0.780897 0.040230 Br\n0.000000 0.460690 0.789046 Br\n0.000000 0.539310 0.210954 Br\n0.500000 0.960690 0.710954 Br\n0.500000 0.039310 0.289046 Br\n",
"nsites": 104,
"nelements": 2,
"elements": [
"Bi",
"Br"
],
"chemical_system": "Bi-Br",
"density": 6.686272523317538,
"density_atomic": 0.028868892767088487,
"volume": 3602.4935503783336,
"volume_molar": 20.8603108147793,
"formula_full": "Bi48 Br56",
"formula_reduced": "Bi6Br7",
"formula_anonymous": "A6B7",
"energy": -359.80652058,
"energy_per_atom": -3.4596780825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.90252058,
"band_gap": 1.3885,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0779872,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.797000Z",
"spacegroup": 58
}
]
}