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{
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"results": [
{
"id": "mp-1198806",
"created_at": "2022-09-04T14:45:35.558442Z",
"structure_string": "Na2 Mo6 H58 C16 Br8 O16\n1.0\n11.724960 0.000000 0.000000\n5.777355 10.231923 0.000000\n1.104963 2.843119 12.749323\nNa Mo H C Br O\n2 6 58 16 8 16\ndirect\n0.848214 0.239826 0.354436 Na\n0.151786 0.760174 0.645564 Na\n0.316074 0.132576 0.102936 Mo\n0.683926 0.867424 0.897064 Mo\n0.519244 0.799826 0.112209 Mo\n0.480756 0.200174 0.887791 Mo\n0.648468 0.996854 0.114074 Mo\n0.351532 0.003146 0.885926 Mo\n0.132239 0.143031 0.318039 H\n0.867761 0.856969 0.681961 H\n0.712211 0.117504 0.285439 H\n0.287789 0.882496 0.714561 H\n0.866842 0.068121 0.565444 H\n0.133158 0.931879 0.434556 H\n0.009943 0.230813 0.172764 H\n0.990057 0.769187 0.827236 H\n0.670756 0.530295 0.296080 H\n0.329244 0.469705 0.703920 H\n0.085917 0.435027 0.106543 H\n0.914083 0.564973 0.893457 H\n0.031159 0.413240 0.236961 H\n0.968841 0.586760 0.763039 H\n0.195144 0.384619 0.215118 H\n0.804856 0.615381 0.784882 H\n0.516842 0.520695 0.114999 H\n0.483158 0.479305 0.885001 H\n0.494180 0.474689 0.251359 H\n0.505820 0.525311 0.748641 H\n0.371988 0.628163 0.174181 H\n0.628012 0.371837 0.825819 H\n0.947302 0.960010 0.144306 H\n0.052698 0.039990 0.855694 H\n0.956141 0.914585 0.283974 H\n0.043859 0.085415 0.716026 H\n0.936720 0.814591 0.210497 H\n0.063280 0.185409 0.789503 H\n0.182521 0.085282 0.536149 H\n0.817479 0.914718 0.463851 H\n0.239390 0.168084 0.429791 H\n0.760610 0.831916 0.570209 H\n0.076210 0.255966 0.474448 H\n0.923790 0.744034 0.525552 H\n0.483410 0.261381 0.333183 H\n0.516590 0.738619 0.666817 H\n0.578261 0.107847 0.425091 H\n0.421739 0.892153 0.574909 H\n0.561735 0.260416 0.444914 H\n0.438265 0.739584 0.555086 H\n0.682313 0.331475 0.563686 H\n0.317687 0.668525 0.436314 H\n0.720414 0.184987 0.663675 H\n0.279586 0.815013 0.336325 H\n0.813357 0.269589 0.657178 H\n0.186643 0.730411 0.342822 H\n0.831683 0.390585 0.051587 H\n0.168317 0.609415 0.948413 H\n0.916358 0.227177 0.022278 H\n0.083642 0.772823 0.977722 H\n0.766713 0.278200 0.090733 H\n0.233287 0.721800 0.909267 H\n0.776250 0.633535 0.347019 H\n0.223750 0.366465 0.652981 H\n0.691972 0.591975 0.456987 H\n0.308028 0.408025 0.543013 H\n0.863521 0.486101 0.446111 H\n0.136479 0.513899 0.553889 H\n0.116007 0.373366 0.186883 C\n0.883993 0.626634 0.813117 C\n0.478889 0.560164 0.186724 C\n0.521111 0.439836 0.813276 C\n0.907893 0.918557 0.213521 C\n0.092107 0.081443 0.786479 C\n0.153861 0.158247 0.460931 C\n0.846139 0.841753 0.539069 C\n0.572378 0.204120 0.385026 C\n0.427622 0.795880 0.614974 C\n0.762710 0.240160 0.610070 C\n0.237290 0.759840 0.389930 C\n0.857489 0.284651 0.080968 C\n0.142511 0.715349 0.919032 C\n0.769728 0.549991 0.401259 C\n0.230272 0.450009 0.598741 C\n0.232098 0.961845 0.086809 Br\n0.767902 0.038155 0.913191 Br\n0.465796 0.960491 0.271485 Br\n0.534204 0.039509 0.728515 Br\n0.440981 0.274275 0.094548 Br\n0.559019 0.725725 0.905452 Br\n0.202418 0.281970 0.915375 Br\n0.797582 0.718030 0.084625 Br\n0.156778 0.235844 0.189938 O\n0.843222 0.764156 0.810062 O\n0.543626 0.625777 0.212403 O\n0.456374 0.374223 0.787597 O\n0.769695 0.997565 0.218090 O\n0.230305 0.002435 0.781910 O\n0.107337 0.112343 0.388938 O\n0.892663 0.887657 0.611062 O\n0.687547 0.186194 0.328780 O\n0.312453 0.813806 0.671220 O\n0.852348 0.159995 0.540997 O\n0.147652 0.840005 0.459003 O\n0.925147 0.230507 0.181096 O\n0.074853 0.769493 0.818904 O\n0.748118 0.470022 0.346676 O\n0.251882 0.529978 0.653324 O\n",
"nsites": 106,
"nelements": 6,
"elements": [
"Na",
"Mo",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-H-Mo-Na-O",
"density": 1.9188732584129007,
"density_atomic": 0.06930269257161484,
"volume": 1529.522101763413,
"volume_molar": 8.689620181462564,
"formula_full": "Na2 Mo6 H58 C16 Br8 O16",
"formula_reduced": "NaMo3H29C8(BrO2)4",
"formula_anonymous": "AB3C4D8E8F29",
"energy": -565.01824474,
"energy_per_atom": -5.330360799433962,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -530.54224474,
"band_gap": 1.8284,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 22.1793976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.246000Z",
"spacegroup": 2
},
{
"id": "mp-15624",
"created_at": "2022-09-04T14:45:58.441678Z",
"structure_string": "Sr4 Sb2\n1.0\n-2.533601 2.533601 8.925853\n2.533601 -2.533601 8.925853\n2.533601 2.533601 -8.925853\nSr Sb\n4 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.322034 0.322034 0.000000 Sr\n0.677966 0.677966 0.000000 Sr\n0.134948 0.134948 0.000000 Sb\n0.865052 0.865052 0.000000 Sb\n",
"nsites": 6,
"nelements": 2,
"elements": [
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],
"chemical_system": "Sb-Sr",
"density": 4.303773205609331,
"density_atomic": 0.02617972530530555,
"volume": 229.18498685637653,
"volume_molar": 23.003070848797492,
"formula_full": "Sr4 Sb2",
"formula_reduced": "Sr2Sb",
"formula_anonymous": "AB2",
"energy": -20.5392513,
"energy_per_atom": -3.42320855,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -20.1552513,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:11.960000Z",
"spacegroup": 139
},
{
"id": "mp-19360",
"created_at": "2022-09-04T14:45:43.074645Z",
"structure_string": "Lu2 Cr2 O8\n1.0\n-3.535852 3.535852 3.105161\n3.535852 -3.535852 3.105161\n3.535852 3.535852 -3.105161\nLu Cr O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Lu\n0.000000 0.000000 0.000000 Lu\n0.750000 0.250000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.321961 0.508646 0.186685 O\n0.385276 0.071961 0.313315 O\n0.758646 0.071961 0.686685 O\n0.321961 0.135276 0.813315 O\n0.864724 0.678039 0.186685 O\n0.928039 0.241354 0.313315 O\n0.928039 0.614724 0.686685 O\n0.491354 0.678039 0.813315 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Lu",
"Cr",
"O"
],
"chemical_system": "Cr-Lu-O",
"density": 6.222732825219211,
"density_atomic": 0.07727677242657069,
"volume": 155.28598857311934,
"volume_molar": 7.792950677025634,
"formula_full": "Lu2 Cr2 O8",
"formula_reduced": "LuCrO4",
"formula_anonymous": "ABC4",
"energy": -101.3658272,
"energy_per_atom": -8.447152266666667,
"energy_above_hull": null,
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"energy_uncorrected": -91.8718272,
"band_gap": 0.2849999999999999,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.211000Z",
"spacegroup": 141
},
{
"id": "mp-4052",
"created_at": "2022-09-04T14:45:58.445999Z",
"structure_string": "Rb4 Mn6 Se8\n1.0\n-3.130984 5.985765 7.174701\n3.130984 -5.985765 7.174701\n3.130984 5.985765 -7.174701\nRb Mn Se\n4 6 8\ndirect\n0.122162 0.236845 0.359007 Rb\n0.377838 0.736845 0.114683 Rb\n0.622162 0.263155 0.885317 Rb\n0.877838 0.763155 0.640993 Rb\n0.521747 0.750000 0.771747 Mn\n0.978253 0.750000 0.228253 Mn\n0.478253 0.250000 0.228253 Mn\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.021747 0.250000 0.771747 Mn\n0.219851 0.073854 0.587932 Se\n0.280149 0.868081 0.854003 Se\n0.014078 0.426146 0.145997 Se\n0.485922 0.631919 0.412068 Se\n0.780149 0.926146 0.412068 Se\n0.719851 0.131919 0.145997 Se\n0.985922 0.573854 0.854003 Se\n0.514078 0.368081 0.587932 Se\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"Se"
],
"chemical_system": "Mn-Rb-Se",
"density": 4.0233611499665525,
"density_atomic": 0.033466338237523714,
"volume": 537.8538838712185,
"volume_molar": 17.994621094362063,
"formula_full": "Rb4 Mn6 Se8",
"formula_reduced": "Rb2Mn3Se4",
"formula_anonymous": "A2B3C4",
"energy": -103.44508773,
"energy_per_atom": -5.746949318333333,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.941000Z",
"spacegroup": 72
},
{
"id": "mp-571627",
"created_at": "2022-09-04T14:45:58.919345Z",
"structure_string": "Ca4 Cl8\n1.0\n5.141432 0.000000 0.000000\n0.000000 7.624542 0.000000\n0.000000 0.000000 11.577878\nCa Cl\n4 8\ndirect\n0.250000 0.359956 0.618600 Ca\n0.250000 0.859956 0.881400 Ca\n0.750000 0.640044 0.381400 Ca\n0.750000 0.140044 0.118600 Ca\n0.750000 0.472580 0.184525 Cl\n0.250000 0.027420 0.684525 Cl\n0.250000 0.527420 0.815475 Cl\n0.750000 0.972580 0.315475 Cl\n0.750000 0.358634 0.536878 Cl\n0.250000 0.641366 0.463122 Cl\n0.750000 0.858634 0.963122 Cl\n0.250000 0.141366 0.036878 Cl\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ca",
"Cl"
],
"chemical_system": "Ca-Cl",
"density": 1.6242117043870687,
"density_atomic": 0.026439571950655834,
"volume": 453.86513905730385,
"volume_molar": 22.77699794550048,
"formula_full": "Ca4 Cl8",
"formula_reduced": "CaCl2",
"formula_anonymous": "AB2",
"energy": -55.22075505000001,
"energy_per_atom": -4.6017295875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:19.049000Z",
"spacegroup": 62
},
{
"id": "mp-6884",
"created_at": "2022-09-04T14:45:58.456813Z",
"structure_string": "Cs2 Li1 Co1 C6 N6\n1.0\n0.000000 5.304054 5.304054\n5.304054 0.000000 5.304054\n5.304054 5.304054 0.000000\nCs Li Co C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.176819 0.823181 0.176819 C\n0.823181 0.176819 0.823181 C\n0.823181 0.823181 0.176819 C\n0.176819 0.176819 0.823181 C\n0.176819 0.823181 0.823181 C\n0.823181 0.176819 0.176819 C\n0.287601 0.712399 0.287601 N\n0.712399 0.712399 0.287601 N\n0.712399 0.287601 0.712399 N\n0.287601 0.287601 0.712399 N\n0.287601 0.712399 0.712399 N\n0.712399 0.287601 0.287601 N\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Cs",
"Li",
"Co",
"C",
"N"
],
"chemical_system": "C-Co-Cs-Li-N",
"density": 2.714111827214338,
"density_atomic": 0.053612514439850226,
"volume": 298.4377839235831,
"volume_molar": 11.232714643064265,
"formula_full": "Cs2 Li1 Co1 C6 N6",
"formula_reduced": "Cs2LiCo(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -121.09605028,
"energy_per_atom": -7.5685031425,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:17.623000Z",
"spacegroup": 225
},
{
"id": "mp-1078216",
"created_at": "2022-09-04T14:45:35.582218Z",
"structure_string": "Sr2 Ti2 Bi2 O1 F2\n1.0\n-2.062412 2.062412 11.033820\n2.062412 -2.062412 11.033820\n2.062412 2.062412 -11.033820\nSr Ti Bi O F\n2 2 2 1 2\ndirect\n0.314437 0.314437 0.000000 Sr\n0.685563 0.685563 0.000000 Sr\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.902706 0.902706 0.000000 Bi\n0.097294 0.097294 0.000000 Bi\n0.500000 0.500000 0.000000 O\n0.250000 0.750000 0.500000 F\n0.750000 0.250000 0.500000 F\n",
"nsites": 9,
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"elements": [
"Sr",
"Ti",
"Bi",
"O",
"F"
],
"chemical_system": "Bi-F-O-Sr-Ti",
"density": 6.5714444577096955,
"density_atomic": 0.047940854365010485,
"volume": 187.73132267264364,
"volume_molar": 12.561605002173772,
"formula_full": "Sr2 Ti2 Bi2 O1 F2",
"formula_reduced": "Sr2Ti2Bi2OF2",
"formula_anonymous": "AB2C2D2E2",
"energy": -56.35248131,
"energy_per_atom": -6.261386812222223,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:11.321000Z",
"spacegroup": 139
},
{
"id": "mp-24714",
"created_at": "2022-09-04T14:45:56.850625Z",
"structure_string": "Zn2 H8 C4 O12\n1.0\n2.756720 6.115666 0.000000\n-2.756720 6.115666 0.000000\n0.000000 5.948668 7.763675\nZn H C O\n2 8 4 12\ndirect\n0.573342 0.426658 0.250000 Zn\n0.426658 0.573342 0.750000 Zn\n0.355415 0.126635 0.349093 H\n0.873365 0.644585 0.150907 H\n0.492617 0.194582 0.143038 H\n0.805418 0.507383 0.356962 H\n0.507383 0.805418 0.856962 H\n0.126635 0.355415 0.849093 H\n0.644585 0.873365 0.650907 H\n0.194582 0.492617 0.643038 H\n0.125477 0.976746 0.149527 C\n0.976746 0.125477 0.649527 C\n0.874523 0.023254 0.850473 C\n0.023254 0.874523 0.350473 C\n0.607979 0.732599 0.758844 O\n0.960562 0.220500 0.074308 O\n0.267401 0.392021 0.741156 O\n0.779500 0.039438 0.425692 O\n0.732599 0.607979 0.258844 O\n0.392021 0.267401 0.241156 O\n0.190665 0.633430 0.424950 O\n0.633430 0.190665 0.924950 O\n0.220500 0.960562 0.574308 O\n0.366570 0.809335 0.075050 O\n0.039438 0.779500 0.925692 O\n0.809335 0.366570 0.575050 O\n",
"nsites": 26,
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"elements": [
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"C",
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],
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"density": 2.4035854521554563,
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"volume": 261.7783695600705,
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"formula_full": "Zn2 H8 C4 O12",
"formula_reduced": "ZnH4(CO3)2",
"formula_anonymous": "AB2C4D6",
"energy": -164.17447141,
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"updated_at": "2021-11-28T01:37:10.454000Z",
"spacegroup": 15
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{
"id": "mp-21273",
"created_at": "2022-09-04T14:45:58.463025Z",
"structure_string": "Fe2 Te2\n1.0\n3.656010 0.000000 0.000000\n0.000000 3.656010 0.000000\n0.000000 0.000000 6.514508\nFe Te\n2 2\ndirect\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.720309 Te\n0.500000 0.000000 0.279691 Te\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.996625048410066,
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"volume": 87.07557914416442,
"volume_molar": 13.109534859116962,
"formula_full": "Fe2 Te2",
"formula_reduced": "FeTe",
"formula_anonymous": "AB",
"energy": -24.30680856,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:14.604000Z",
"spacegroup": 129
},
{
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"created_at": "2022-09-04T14:45:42.813351Z",
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"elements": [
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"updated_at": "2021-11-28T01:37:10.049000Z",
"spacegroup": 14
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{
"id": "mp-561942",
"created_at": "2022-09-04T14:45:58.469359Z",
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"volume": 241.45398988974938,
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"formula_full": "Cs3 Ta1 O8",
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"updated_at": "2021-11-28T01:37:14.598000Z",
"spacegroup": 121
},
{
"id": "mp-20172",
"created_at": "2022-09-04T14:45:42.594747Z",
"structure_string": "Er4 Mn4 Ge4\n1.0\n4.069017 0.000000 0.000000\n0.000000 7.001652 0.000000\n0.000000 0.000000 7.915131\nEr Mn Ge\n4 4 4\ndirect\n0.250000 0.525748 0.180133 Er\n0.750000 0.474252 0.819867 Er\n0.250000 0.025748 0.319867 Er\n0.750000 0.974252 0.680133 Er\n0.750000 0.367558 0.446399 Mn\n0.250000 0.132442 0.946399 Mn\n0.750000 0.867558 0.053601 Mn\n0.250000 0.632442 0.553601 Mn\n0.250000 0.274203 0.621485 Ge\n0.750000 0.225797 0.121485 Ge\n0.250000 0.774203 0.878515 Ge\n0.750000 0.725797 0.378515 Ge\n",
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],
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"density": 8.684463732384506,
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"volume": 225.50082381147794,
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"formula_full": "Er4 Mn4 Ge4",
"formula_reduced": "ErMnGe",
"formula_anonymous": "ABC",
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]
}