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{
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"results": [
{
"id": "mp-1041241",
"created_at": "2022-09-04T14:47:37.231968Z",
"structure_string": "Ca2 Ho2 Mo4 O12\n1.0\n5.791502 0.000000 0.000000\n0.000000 5.479169 0.000000\n0.000000 5.398596 8.021615\nCa Ho Mo O\n2 2 4 12\ndirect\n0.695539 0.263495 0.249237 Ca\n0.304461 0.263495 0.749237 Ca\n0.184764 0.725719 0.251023 Ho\n0.815236 0.725719 0.751023 Ho\n0.748075 0.999493 0.999976 Mo\n0.747208 0.498978 0.499525 Mo\n0.251925 0.999493 0.499976 Mo\n0.252792 0.498978 0.999525 Mo\n0.698431 0.120094 0.745136 O\n0.434548 0.744013 0.064869 O\n0.440419 0.387999 0.437666 O\n0.960116 0.627150 0.065910 O\n0.949358 0.269879 0.436498 O\n0.187666 0.859916 0.754057 O\n0.301569 0.120094 0.245136 O\n0.565452 0.744013 0.564869 O\n0.559581 0.387999 0.937666 O\n0.050642 0.269879 0.936498 O\n0.039884 0.627150 0.565910 O\n0.812334 0.859916 0.254057 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-Ho-Mo-O",
"density": 6.430677454704038,
"density_atomic": 0.07857099897065031,
"volume": 254.54684631756905,
"volume_molar": 7.664584692692442,
"formula_full": "Ca2 Ho2 Mo4 O12",
"formula_reduced": "CaHo(MoO3)2",
"formula_anonymous": "ABC2D6",
"energy": -171.42711043999998,
"energy_per_atom": -8.571355522,
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"band_gap": 1.0214999999999996,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.554000Z",
"spacegroup": 7
},
{
"id": "mp-1246726",
"created_at": "2022-09-04T14:47:37.529361Z",
"structure_string": "Dy1 Mg2 Mn3 S8\n1.0\n6.452854 0.038436 3.789839\n2.186432 6.078195 3.791100\n0.051009 0.037643 7.491258\nDy Mg Mn S\n1 2 3 8\ndirect\n0.499993 0.500017 0.499973 Dy\n0.874381 0.874483 0.874507 Mg\n0.125625 0.125505 0.125508 Mg\n0.499992 0.499974 0.999999 Mn\n0.999967 0.500060 0.500003 Mn\n0.500074 0.999996 0.500012 Mn\n0.740226 0.740201 0.740120 S\n0.245556 0.245398 0.719895 S\n0.245544 0.719867 0.245404 S\n0.719842 0.245521 0.245511 S\n0.754431 0.280122 0.754583 S\n0.280158 0.754475 0.754474 S\n0.259766 0.259778 0.259900 S\n0.754450 0.754596 0.280112 S\n",
"nsites": 14,
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"elements": [
"Dy",
"Mg",
"Mn",
"S"
],
"chemical_system": "Dy-Mg-Mn-S",
"density": 3.6038035976092573,
"density_atomic": 0.048041646494478486,
"volume": 291.41382574406657,
"volume_molar": 12.535250557434864,
"formula_full": "Dy1 Mg2 Mn3 S8",
"formula_reduced": "DyMg2Mn3S8",
"formula_anonymous": "AB2C3D8",
"energy": -86.33392648,
"energy_per_atom": -6.166709034285715,
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"energy_uncorrected": -82.30992648,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.025000Z",
"spacegroup": 166
},
{
"id": "mp-546790",
"created_at": "2022-09-04T14:47:37.566635Z",
"structure_string": "La2 Cu2 Te2 O2\n1.0\n4.182825 0.000000 0.000000\n0.000000 4.182825 0.000000\n0.000000 0.000000 9.384870\nLa Cu Te O\n2 2 2 2\ndirect\n0.500000 0.000000 0.126251 La\n0.000000 0.500000 0.873749 La\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.675578 Te\n0.000000 0.500000 0.324422 Te\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"La",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-La-O-Te",
"density": 6.999248087992701,
"density_atomic": 0.04872168905643175,
"volume": 164.19791995991815,
"volume_molar": 12.360287331223008,
"formula_full": "La2 Cu2 Te2 O2",
"formula_reduced": "LaCuTeO",
"formula_anonymous": "ABCD",
"energy": -51.67272658,
"energy_per_atom": -6.4590908225,
"energy_above_hull": null,
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"energy_uncorrected": -49.45472658,
"band_gap": 1.1839000000000004,
"is_gap_direct": true,
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"updated_at": "2021-11-28T01:38:14.625000Z",
"spacegroup": 129
},
{
"id": "mp-4255",
"created_at": "2022-09-04T14:47:37.903863Z",
"structure_string": "Ba1 Cu2 S2\n1.0\n-1.959710 1.959710 6.315748\n1.959710 -1.959710 6.315748\n1.959710 1.959710 -6.315748\nBa Cu S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.639562 0.639562 0.000000 S\n0.360438 0.360438 0.000000 S\n",
"nsites": 5,
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"elements": [
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"Cu",
"S"
],
"chemical_system": "Ba-Cu-S",
"density": 5.623165232312166,
"density_atomic": 0.051534919536240356,
"volume": 97.02159322251202,
"volume_molar": 11.685553822908586,
"formula_full": "Ba1 Cu2 S2",
"formula_reduced": "Ba(CuS)2",
"formula_anonymous": "AB2C2",
"energy": -23.9482381,
"energy_per_atom": -4.78964762,
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"is_stable": null,
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"energy_uncorrected": -22.9422381,
"band_gap": 0.5011999999999999,
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"total_magnetization": 0.0002153,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.156000Z",
"spacegroup": 139
},
{
"id": "mp-7121",
"created_at": "2022-09-04T14:47:59.602960Z",
"structure_string": "Dy1 Al2 Si2\n1.0\n2.107568 -3.650415 0.000000\n2.107568 3.650415 0.000000\n0.000000 0.000000 6.556662\nDy Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.666667 0.333333 0.354779 Al\n0.333333 0.666667 0.645221 Al\n0.666667 0.333333 0.740696 Si\n0.333333 0.666667 0.259304 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Dy",
"Al",
"Si"
],
"chemical_system": "Al-Dy-Si",
"density": 4.4873775192735375,
"density_atomic": 0.04956023720732377,
"volume": 100.88732987866177,
"volume_molar": 12.151154028597098,
"formula_full": "Dy1 Al2 Si2",
"formula_reduced": "Dy(AlSi)2",
"formula_anonymous": "AB2C2",
"energy": -24.67579955,
"energy_per_atom": -4.93515991,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -24.81779955,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001821,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.417000Z",
"spacegroup": 164
},
{
"id": "mp-1195597",
"created_at": "2022-09-04T14:47:37.042517Z",
"structure_string": "Ir8 Se36 Br24\n1.0\n-6.383421 6.383421 12.703353\n6.383421 -6.383421 12.703353\n6.383421 6.383421 -12.703353\nIr Se Br\n8 36 24\ndirect\n0.623591 0.154842 0.744567 Ir\n0.410275 0.879025 0.255433 Ir\n0.629025 0.873591 0.968749 Ir\n0.904842 0.660275 0.031251 Ir\n0.126409 0.095158 0.755433 Ir\n0.339725 0.370975 0.244567 Ir\n0.120975 0.376409 0.531251 Ir\n0.845158 0.589725 0.468749 Ir\n0.688934 0.129992 0.626790 Se\n0.503202 0.062144 0.373210 Se\n0.812144 0.938934 0.058942 Se\n0.879992 0.753202 0.941058 Se\n0.061066 0.120008 0.873210 Se\n0.246798 0.187856 0.126790 Se\n0.937856 0.311066 0.441058 Se\n0.870008 0.496798 0.558942 Se\n0.747678 0.942817 0.526792 Se\n0.416025 0.220886 0.473208 Se\n0.970886 0.997678 0.304861 Se\n0.692817 0.666025 0.695139 Se\n0.002322 0.307183 0.973208 Se\n0.333975 0.029114 0.026792 Se\n0.779114 0.252322 0.195139 Se\n0.057183 0.583975 0.804861 Se\n0.577086 0.832157 0.408157 Se\n0.423999 0.168929 0.591843 Se\n0.918929 0.827086 0.244929 Se\n0.582157 0.673999 0.755071 Se\n0.172914 0.417843 0.091843 Se\n0.326001 0.081071 0.908157 Se\n0.831071 0.422914 0.255071 Se\n0.167843 0.576001 0.744929 Se\n0.595055 0.954438 0.639773 Se\n0.314665 0.955282 0.360227 Se\n0.705282 0.845055 0.140617 Se\n0.704438 0.564665 0.859383 Se\n0.154945 0.295562 0.860227 Se\n0.435335 0.294718 0.139773 Se\n0.044718 0.404945 0.359383 Se\n0.045562 0.685335 0.640617 Se\n0.392278 0.892278 0.500000 Se\n0.642278 0.642278 0.000000 Se\n0.357722 0.357722 0.000000 Se\n0.107722 0.607722 0.500000 Se\n0.567503 0.210903 0.895409 Br\n0.315494 0.672094 0.104591 Br\n0.422094 0.817503 0.856600 Br\n0.960903 0.565494 0.143400 Br\n0.182497 0.039097 0.604591 Br\n0.434506 0.577906 0.395409 Br\n0.327906 0.432497 0.643400 Br\n0.789097 0.684506 0.356600 Br\n0.680913 0.373168 0.894750 Br\n0.478418 0.786163 0.105250 Br\n0.536163 0.930913 0.807745 Br\n0.123168 0.728418 0.192255 Br\n0.069087 0.876832 0.605250 Br\n0.271582 0.463837 0.394750 Br\n0.213837 0.319087 0.692255 Br\n0.626832 0.521582 0.307745 Br\n0.836847 0.158973 0.933920 Br\n0.225053 0.902928 0.066080 Br\n0.652928 0.086847 0.177874 Br\n0.908973 0.475053 0.822126 Br\n0.913153 0.091027 0.566080 Br\n0.524947 0.347072 0.433920 Br\n0.097072 0.163153 0.322126 Br\n0.841027 0.774947 0.677874 Br\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ir",
"Se",
"Br"
],
"chemical_system": "Br-Ir-Se",
"density": 5.050866250885382,
"density_atomic": 0.03284154492833298,
"volume": 2070.5481471224944,
"volume_molar": 18.336959400483604,
"formula_full": "Ir8 Se36 Br24",
"formula_reduced": "Ir2(Se3Br2)3",
"formula_anonymous": "A2B6C9",
"energy": -282.05994213,
"energy_per_atom": -4.147940325441176,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:12.242000Z",
"spacegroup": 88
},
{
"id": "mp-552",
"created_at": "2022-09-04T14:47:37.074796Z",
"structure_string": "Th6 Sb8\n1.0\n-4.726095 4.726095 4.726095\n4.726095 -4.726095 4.726095\n4.726095 4.726095 -4.726095\nTh Sb\n6 8\ndirect\n0.875000 0.125000 0.750000 Th\n0.375000 0.250000 0.625000 Th\n0.125000 0.750000 0.875000 Th\n0.750000 0.875000 0.125000 Th\n0.250000 0.625000 0.375000 Th\n0.625000 0.375000 0.250000 Th\n0.659815 0.659815 0.659815 Sb\n0.500000 0.000000 0.340185 Sb\n0.000000 0.340185 0.500000 Sb\n0.340185 0.500000 0.000000 Sb\n0.000000 0.840185 0.500000 Sb\n0.840185 0.500000 0.000000 Sb\n0.159815 0.159815 0.159815 Sb\n0.500000 0.000000 0.840185 Sb\n",
"nsites": 14,
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"elements": [
"Th",
"Sb"
],
"chemical_system": "Sb-Th",
"density": 9.305786889051976,
"density_atomic": 0.03315589096212295,
"volume": 422.24773920246923,
"volume_molar": 18.163109436207424,
"formula_full": "Th6 Sb8",
"formula_reduced": "Th3Sb4",
"formula_anonymous": "A3B4",
"energy": -92.04930259,
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"updated_at": "2021-11-28T01:38:17.467000Z",
"spacegroup": 220
},
{
"id": "mp-1206225",
"created_at": "2022-09-04T14:47:37.102866Z",
"structure_string": "Tb2 Te3\n1.0\n9.816850 0.000000 0.000000\n0.000000 9.816850 0.000000\n0.000000 0.000000 35.751802\nTb Te\n2 3\ndirect\n0.500000 0.500000 0.284070 Tb\n0.500000 0.500000 0.715930 Tb\n0.500000 0.500000 0.642031 Te\n0.500000 0.500000 0.357969 Te\n0.500000 0.500000 0.000000 Te\n",
"nsites": 5,
"nelements": 2,
"elements": [
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"Te"
],
"chemical_system": "Tb-Te",
"density": 0.3376823885360381,
"density_atomic": 0.0014512016305983785,
"volume": 3445.4206049495233,
"volume_molar": 414.97615720820767,
"formula_full": "Tb2 Te3",
"formula_reduced": "Tb2Te3",
"formula_anonymous": "A2B3",
"energy": -12.76986251,
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"updated_at": "2021-11-28T01:38:21.948000Z",
"spacegroup": 123
},
{
"id": "mp-1046297",
"created_at": "2022-09-04T14:47:37.160732Z",
"structure_string": "Sb10 Te6 O36\n1.0\n4.902224 7.464293 0.000000\n-4.902224 7.464293 0.000000\n0.000000 1.029157 11.917504\nSb Te O\n10 6 36\ndirect\n0.488881 0.150131 0.961539 Sb\n0.726313 0.890073 0.453000 Sb\n0.645641 0.638147 0.282713 Sb\n0.265060 0.053179 0.797835 Sb\n0.361853 0.354359 0.717287 Sb\n0.928595 0.071405 0.000000 Sb\n0.698592 0.301408 0.500000 Sb\n0.946821 0.734940 0.202165 Sb\n0.109927 0.273687 0.547000 Sb\n0.849869 0.511119 0.038461 Sb\n0.192941 0.559158 0.964240 Te\n0.758726 0.191776 0.247953 Te\n0.808224 0.241274 0.752047 Te\n0.168379 0.602758 0.443642 Te\n0.397242 0.831621 0.556358 Te\n0.440842 0.807059 0.035760 Te\n0.993595 0.551635 0.911748 O\n0.560818 0.241604 0.816728 O\n0.505745 0.418578 0.607982 O\n0.873569 0.210400 0.373498 O\n0.758396 0.439182 0.183272 O\n0.789600 0.126431 0.626502 O\n0.142100 0.690111 0.286205 O\n0.879643 0.041633 0.844544 O\n0.849193 0.390331 0.561864 O\n0.549763 0.832784 0.380737 O\n0.363200 0.361255 0.030936 O\n0.047386 0.517300 0.120924 O\n0.055272 0.184293 0.717368 O\n0.268272 0.253419 0.864665 O\n0.638745 0.636800 0.969064 O\n0.451874 0.715723 0.191641 O\n0.249243 0.033709 0.491207 O\n0.746581 0.731728 0.135335 O\n0.581422 0.494255 0.392018 O\n0.966291 0.750757 0.508793 O\n0.144593 0.407863 0.406149 O\n0.362300 0.147225 0.665153 O\n0.958367 0.120357 0.155456 O\n0.284277 0.548126 0.808359 O\n0.161710 0.001768 0.940192 O\n0.879348 0.310434 0.960102 O\n0.482700 0.952614 0.879076 O\n0.309889 0.857900 0.713795 O\n0.815707 0.944728 0.282632 O\n0.852775 0.637700 0.334847 O\n0.592137 0.855407 0.593851 O\n0.689566 0.120652 0.039898 O\n0.609669 0.150807 0.438136 O\n0.167216 0.450237 0.619263 O\n0.998232 0.838290 0.059808 O\n0.448365 0.006405 0.088252 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
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"Te",
"O"
],
"chemical_system": "O-Sb-Te",
"density": 4.872507614606619,
"density_atomic": 0.05962195482005495,
"volume": 872.1619436487989,
"volume_molar": 10.100542288785105,
"formula_full": "Sb10 Te6 O36",
"formula_reduced": "Sb5(TeO6)3",
"formula_anonymous": "A3B5C18",
"energy": -321.52707138000005,
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"updated_at": "2021-11-28T01:38:14.413000Z",
"spacegroup": 5
},
{
"id": "mp-1227086",
"created_at": "2022-09-04T14:47:37.363835Z",
"structure_string": "Ca1 Si3 C4\n1.0\n-2.227638 -2.227638 0.000000\n0.000000 2.227638 -2.227638\n5.150235 -7.377873 -7.377873\nCa Si C\n1 3 4\ndirect\n0.487815 0.743907 0.768278 Ca\n0.981009 0.990505 0.028486 Si\n0.500115 0.250057 0.249828 Si\n0.018968 0.509484 0.471548 Si\n0.867567 0.933783 0.198650 C\n0.388881 0.194441 0.416678 C\n0.911384 0.455692 0.632925 C\n0.344262 0.672131 0.983608 C\n",
"nsites": 8,
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"elements": [
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"C"
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"density": 2.897719550193994,
"density_atomic": 0.08098734587583227,
"volume": 98.78086401627972,
"volume_molar": 7.435903343755693,
"formula_full": "Ca1 Si3 C4",
"formula_reduced": "CaSi3C4",
"formula_anonymous": "AB3C4",
"energy": -52.49692114,
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},
{
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"elements": [
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],
"chemical_system": "C-Ce-Nd",
"density": 5.839192793824672,
"density_atomic": 0.06308205720560835,
"volume": 190.22841884955415,
"volume_molar": 9.546519290535437,
"formula_full": "Ce1 Nd3 C8",
"formula_reduced": "CeNd3C8",
"formula_anonymous": "AB3C8",
"energy": -95.56349322,
"energy_per_atom": -7.963624435,
"energy_above_hull": null,
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"structure_string": "Th2 Cu4 Sn4\n1.0\n4.475248 0.000000 0.000000\n0.000000 4.475248 0.000000\n0.000000 0.000000 10.543458\nTh Cu Sn\n2 4 4\ndirect\n0.000000 0.500000 0.239027 Th\n0.500000 0.000000 0.760973 Th\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.364938 Cu\n0.000000 0.500000 0.635062 Cu\n0.500000 0.000000 0.128053 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.871947 Sn\n",
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"volume": 211.16273901909162,
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"formula_full": "Th2 Cu4 Sn4",
"formula_reduced": "Th(CuSn)2",
"formula_anonymous": "AB2C2",
"energy": -50.71979765,
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]
}