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{
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"results": [
{
"id": "mp-757713",
"created_at": "2022-09-04T14:39:09.796523Z",
"structure_string": "Fe3 Co1 Cu2 P6 O24\n1.0\n8.478247 -0.043139 -0.030450\n4.245802 -7.389494 -0.000001\n4.245801 -2.474986 -6.962691\nFe Co Cu P O\n3 1 2 6 24\ndirect\n0.066192 0.644603 0.644603 Fe\n0.430474 0.856508 0.856508 Fe\n0.931465 0.356179 0.356179 Fe\n0.577515 0.140828 0.140828 Co\n0.998330 0.000557 0.000557 Cu\n0.499406 0.500198 0.500198 Cu\n0.254319 0.249199 0.536912 P\n0.254319 0.959571 0.249199 P\n0.254319 0.536912 0.959571 P\n0.745541 0.454778 0.045640 P\n0.745541 0.045640 0.754042 P\n0.745541 0.754042 0.454778 P\n0.067737 0.115078 0.311829 O\n0.067737 0.505357 0.115078 O\n0.067737 0.311829 0.505357 O\n0.233162 0.085159 0.736056 O\n0.439249 0.191966 0.375259 O\n0.273046 0.413086 0.553765 O\n0.233162 0.945624 0.085159 O\n0.273046 0.760104 0.413086 O\n0.563449 0.614594 0.009255 O\n0.273046 0.553765 0.760104 O\n0.763153 0.256439 0.058086 O\n0.563449 0.009255 0.812703 O\n0.439249 0.993527 0.191966 O\n0.233162 0.736056 0.945624 O\n0.728042 0.438425 0.243660 O\n0.439249 0.375259 0.993527 O\n0.728042 0.243660 0.589874 O\n0.763153 0.058086 0.922323 O\n0.728042 0.589874 0.438425 O\n0.563449 0.812703 0.614594 O\n0.763153 0.922323 0.256439 O\n0.931176 0.694550 0.487529 O\n0.931176 0.487529 0.886746 O\n0.931176 0.886746 0.694550 O\n",
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},
{
"id": "mp-8261",
"created_at": "2022-09-04T14:39:09.810770Z",
"structure_string": "Ba3 Yb4 O9\n1.0\n8.483437 -3.119075 0.000000\n8.483437 3.119075 0.000000\n7.336658 0.000000 5.279279\nBa Yb O\n3 4 9\ndirect\n0.009160 0.009160 0.009160 Ba\n0.175720 0.175720 0.175720 Ba\n0.585262 0.585262 0.585262 Ba\n0.434393 0.434393 0.434393 Yb\n0.873828 0.873828 0.873828 Yb\n0.752053 0.752053 0.752053 Yb\n0.313108 0.313108 0.313108 Yb\n0.618564 0.443916 0.058226 O\n0.058226 0.618564 0.443916 O\n0.443916 0.058226 0.618564 O\n0.733427 0.577975 0.135437 O\n0.135437 0.733427 0.577975 O\n0.577975 0.135437 0.733427 O\n0.590543 0.020545 0.167341 O\n0.020545 0.167341 0.590543 O\n0.167341 0.590543 0.020545 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ba-O-Yb",
"density": 7.418371893332356,
"density_atomic": 0.057268751590277465,
"volume": 279.3844733070159,
"volume_molar": 10.515578902583206,
"formula_full": "Ba3 Yb4 O9",
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"spacegroup": 146
},
{
"id": "mp-10868",
"created_at": "2022-09-04T14:39:09.827056Z",
"structure_string": "Sm2 P2 Pd2\n1.0\n2.110047 -3.654709 0.000000\n2.110047 3.654709 0.000000\n0.000000 0.000000 7.729947\nSm P Pd\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.666667 0.333333 0.250000 P\n0.333333 0.666667 0.750000 P\n0.333333 0.666667 0.250000 Pd\n0.666667 0.333333 0.750000 Pd\n",
"nsites": 6,
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"elements": [
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"volume": 119.22063855963087,
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"formula_full": "Sm2 P2 Pd2",
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"formula_anonymous": "ABC",
"energy": -38.12184323,
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"spacegroup": 194
},
{
"id": "mp-1095796",
"created_at": "2022-09-04T14:39:09.862556Z",
"structure_string": "Sr2 Zn1 Hg1\n1.0\n-6.602590 7.174756 9.335879\n6.602590 -7.174756 9.335879\n6.602590 7.174756 -9.335879\nSr Zn Hg\n2 1 1\ndirect\n0.249283 0.000000 0.249283 Sr\n0.750717 0.000000 0.750717 Sr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Hg-Sr-Zn",
"density": 0.4141773237978437,
"density_atomic": 0.002261118481705077,
"volume": 1769.0360024759325,
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"formula_full": "Sr2 Zn1 Hg1",
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},
{
"id": "mp-1100940",
"created_at": "2022-09-04T14:39:09.933270Z",
"structure_string": "V1 Cu6 Ag1 Mo5 O24\n1.0\n6.569104 -0.251130 -1.893616\n-2.010434 8.116289 -2.021995\n0.525949 0.421838 9.907228\nV Cu Ag Mo O\n1 6 1 5 24\ndirect\n0.105546 0.090511 0.339263 V\n0.049637 0.206274 0.017350 Cu\n0.252927 0.268876 0.766803 Cu\n0.368104 0.941628 0.592504 Cu\n0.616620 0.046497 0.391837 Cu\n0.752963 0.737369 0.238278 Cu\n0.952535 0.800634 0.992534 Cu\n0.990525 0.487865 0.483510 Ag\n0.232560 0.671210 0.259576 Mo\n0.405833 0.725230 0.880858 Mo\n0.593882 0.278767 0.118419 Mo\n0.769504 0.332708 0.742603 Mo\n0.890501 0.907080 0.656084 Mo\n0.007195 0.750759 0.178247 O\n0.232834 0.782151 0.983060 O\n0.142301 0.027799 0.651429 O\n0.225282 0.677805 0.439700 O\n0.144929 0.281507 0.437912 O\n0.319565 0.508160 0.796062 O\n0.084625 0.090660 0.162496 O\n0.182193 0.466804 0.165721 O\n0.334609 0.224896 0.996265 O\n0.409258 0.836380 0.747662 O\n0.327151 0.010912 0.412549 O\n0.494553 0.767644 0.264813 O\n0.507420 0.235252 0.735986 O\n0.664864 0.982739 0.579841 O\n0.588916 0.165155 0.248541 O\n0.663309 0.779396 0.004122 O\n0.823858 0.536572 0.839135 O\n0.903925 0.899089 0.835741 O\n0.682487 0.495558 0.206590 O\n0.851702 0.707507 0.552664 O\n0.774203 0.326835 0.563409 O\n0.861401 0.973817 0.351644 O\n0.767792 0.222295 0.016678 O\n0.989404 0.241040 0.818962 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
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],
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"density": 4.326483142282059,
"density_atomic": 0.06867383227174992,
"volume": 538.778728025355,
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"formula_full": "V1 Cu6 Ag1 Mo5 O24",
"formula_reduced": "VCu6AgMo5O24",
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"energy": -267.06699017,
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},
{
"id": "mp-1217793",
"created_at": "2022-09-04T14:39:10.224611Z",
"structure_string": "Sr1 Ti1 Fe3 Bi3 O12\n1.0\n9.460552 -2.816783 0.000000\n9.460552 2.816783 0.000000\n8.621883 0.000000 4.806188\nSr Ti Fe Bi O\n1 1 3 3 12\ndirect\n0.365750 0.365750 0.365750 Sr\n0.989534 0.989534 0.989534 Ti\n0.741620 0.741620 0.741620 Fe\n0.245658 0.245658 0.245658 Fe\n0.493833 0.493833 0.493833 Fe\n0.853838 0.853838 0.853838 Bi\n0.103415 0.103415 0.103415 Bi\n0.603864 0.603864 0.603864 Bi\n0.625657 0.191896 0.056233 O\n0.112754 0.700323 0.563047 O\n0.056233 0.625657 0.191896 O\n0.563047 0.112754 0.700323 O\n0.191896 0.056233 0.625657 O\n0.700323 0.563047 0.112754 O\n0.461360 0.859865 0.310365 O\n0.939309 0.355169 0.832489 O\n0.310365 0.461360 0.859865 O\n0.832489 0.939309 0.355169 O\n0.859865 0.310365 0.461360 O\n0.355169 0.832489 0.939309 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Sr1 Ti1 Fe3 Bi3 O12",
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"spacegroup": 146
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{
"id": "mp-1219311",
"created_at": "2022-09-04T14:39:10.373363Z",
"structure_string": "Sc1 Mn2 Ga3 S8\n1.0\n-1.887102 -3.269107 0.000422\n-5.705520 3.294633 0.005008\n0.008703 -0.003451 -12.505630\nSc Mn Ga S\n1 2 3 8\ndirect\n0.000071 0.333871 0.210150 Sc\n0.000003 0.000317 0.501234 Mn\n0.499995 0.499389 0.502441 Mn\n0.500020 0.834263 0.214999 Ga\n0.499967 0.165737 0.786279 Ga\n0.999982 0.667088 0.785949 Ga\n0.000018 0.333922 0.864233 S\n0.500024 0.833239 0.864412 S\n0.499984 0.147827 0.129170 S\n0.999949 0.684197 0.133036 S\n0.000051 0.333985 0.398291 S\n0.500086 0.833399 0.393947 S\n0.499918 0.164893 0.608196 S\n0.999932 0.667873 0.607662 S\n",
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"formula_full": "Sc1 Mn2 Ga3 S8",
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{
"id": "mp-1101034",
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"structure_string": "Ti1 H12 N3 F7\n1.0\n6.354679 -0.297383 3.903572\n1.616501 6.798018 4.292723\n0.168555 0.562832 7.557431\nTi H N F\n1 12 3 7\ndirect\n0.960643 0.510920 0.644030 Ti\n0.003665 0.054661 0.684233 H\n0.166625 0.597725 0.081825 H\n0.959269 0.042656 0.069541 H\n0.529331 0.266285 0.035393 H\n0.117757 0.136166 0.306305 H\n0.328969 0.037085 0.130303 H\n0.230720 0.290796 0.014183 H\n0.759656 0.804921 0.769928 H\n0.296882 0.734863 0.185458 H\n0.912070 0.952832 0.188216 H\n0.796065 0.135000 0.302170 H\n0.114069 0.997192 0.674481 H\n0.399930 0.210745 0.200685 N\n0.263014 0.163382 0.160361 N\n0.845802 0.716472 0.687791 N\n0.144846 0.341091 0.798751 F\n0.404105 0.820428 0.112393 F\n0.198177 0.588893 0.946426 F\n0.804581 0.227764 0.332551 F\n0.130437 0.607757 0.301739 F\n0.751122 0.356611 0.777010 F\n0.499578 0.013048 0.331458 F\n",
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{
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"structure_string": "C1 S1 O1\n1.0\n2.776944 -3.293989 0.000000\n2.776944 3.293989 0.000000\n-1.130359 0.000000 4.157412\nC S O\n1 1 1\ndirect\n0.797703 0.797703 0.797703 C\n0.541004 0.541004 0.541004 S\n0.991493 0.991493 0.991493 O\n",
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{
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"structure_string": "K4 Te2 I12\n1.0\n8.502259 0.000000 0.000000\n0.000000 8.209457 0.000000\n0.000000 8.182151 11.695665\nK Te I\n4 2 12\ndirect\n0.576568 0.725905 0.252560 K\n0.076568 0.274095 0.247440 K\n0.423432 0.274095 0.747440 K\n0.923432 0.725905 0.752560 K\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.993748 0.833628 0.248027 I\n0.493748 0.166372 0.251973 I\n0.006252 0.166372 0.751973 I\n0.506252 0.833628 0.748027 I\n0.695577 0.659654 0.545688 I\n0.195577 0.340346 0.954312 I\n0.304423 0.340346 0.454312 I\n0.804423 0.659654 0.045688 I\n0.706886 0.228730 0.964404 I\n0.206886 0.771270 0.535596 I\n0.293114 0.771270 0.035596 I\n0.793114 0.228730 0.464404 I\n",
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"formula_full": "K4 Te2 I12",
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{
"id": "mp-1104522",
"created_at": "2022-09-04T14:39:09.811994Z",
"structure_string": "Tb1 Mo6 Se8\n1.0\n4.830934 -4.761185 0.000000\n4.830934 4.761185 0.000000\n0.138491 0.000000 6.781418\nTb Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Tb\n0.765847 0.577261 0.440540 Mo\n0.440540 0.765847 0.577261 Mo\n0.577261 0.440540 0.765847 Mo\n0.234153 0.422739 0.559460 Mo\n0.559460 0.234153 0.422739 Mo\n0.422739 0.559460 0.234153 Mo\n0.762845 0.762845 0.762845 Se\n0.237155 0.237155 0.237155 Se\n0.243746 0.628375 0.878262 Se\n0.878262 0.243746 0.628375 Se\n0.628375 0.878262 0.243746 Se\n0.756254 0.371625 0.121738 Se\n0.121738 0.756254 0.371625 Se\n0.371625 0.121738 0.756254 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Tb",
"Mo",
"Se"
],
"chemical_system": "Mo-Se-Tb",
"density": 7.272456346586199,
"density_atomic": 0.04808333562331866,
"volume": 311.95839068880133,
"volume_molar": 12.524382266606901,
"formula_full": "Tb1 Mo6 Se8",
"formula_reduced": "Tb(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -111.98389218,
"energy_per_atom": -7.465592812,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.20789218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2428973,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.585000Z",
"spacegroup": 148
},
{
"id": "mp-776202",
"created_at": "2022-09-04T14:39:07.325210Z",
"structure_string": "Cr2 Fe3 Sb1 P6 O24\n1.0\n7.405792 -4.333160 0.000000\n7.405792 4.333160 0.000000\n4.870443 0.000000 7.064051\nCr Fe Sb P O\n2 3 1 6 24\ndirect\n0.995822 0.995822 0.995822 Cr\n0.501762 0.501762 0.501762 Cr\n0.853579 0.853579 0.853579 Fe\n0.643724 0.643724 0.643724 Fe\n0.355500 0.355500 0.355500 Fe\n0.143876 0.143876 0.143876 Sb\n0.253508 0.546745 0.950888 P\n0.745636 0.459970 0.049242 P\n0.459970 0.049242 0.745636 P\n0.049242 0.745636 0.459970 P\n0.950888 0.253508 0.546745 P\n0.546745 0.950888 0.253508 P\n0.899533 0.685104 0.485368 O\n0.685104 0.485368 0.899533 O\n0.940662 0.089749 0.739191 O\n0.485368 0.899533 0.685104 O\n0.990375 0.182794 0.388964 O\n0.753229 0.407019 0.556007 O\n0.739191 0.940662 0.089749 O\n0.556007 0.753229 0.407019 O\n0.818783 0.609910 0.008695 O\n0.407019 0.556007 0.753229 O\n0.911429 0.254347 0.068622 O\n0.609910 0.008695 0.818783 O\n0.388964 0.990375 0.182794 O\n0.089749 0.739191 0.940662 O\n0.592975 0.438064 0.252830 O\n0.182794 0.388964 0.990375 O\n0.438064 0.252830 0.592975 O\n0.254347 0.068622 0.911429 O\n0.252830 0.592975 0.438064 O\n0.008695 0.818783 0.609910 O\n0.497034 0.109064 0.319995 O\n0.068622 0.911429 0.254347 O\n0.319995 0.497034 0.109064 O\n0.109064 0.319995 0.497034 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Cr",
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Cr-Fe-O-P-Sb",
"density": 3.527502698279455,
"density_atomic": 0.07940401145998474,
"volume": 453.3775981600378,
"volume_molar": 7.584176982084624,
"formula_full": "Cr2 Fe3 Sb1 P6 O24",
"formula_reduced": "Cr2Fe3Sb(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -284.18524031000004,
"energy_per_atom": -7.894034453055557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.93124031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9437991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.452000Z",
"spacegroup": 146
}
]
}