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{
"id": "mp-757903",
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"structure_string": "Mn2 Cr3 Co3 O16\n1.0\n2.878761 4.959511 0.000000\n-2.878761 4.959511 0.000000\n0.000000 0.031038 8.841533\nMn Cr Co O\n2 3 3 16\ndirect\n0.332754 0.332754 0.515324 Mn\n0.665797 0.665797 0.019781 Mn\n0.672176 0.170307 0.795103 Cr\n0.170307 0.672176 0.795103 Cr\n0.837863 0.837863 0.297920 Cr\n0.172543 0.172543 0.785350 Co\n0.831528 0.340539 0.287330 Co\n0.340539 0.831528 0.287330 Co\n0.662372 0.168910 0.395301 O\n0.476279 0.476279 0.660260 O\n0.327532 0.327532 0.902970 O\n0.008423 0.008423 0.682138 O\n0.007666 0.007666 0.182871 O\n0.168910 0.662372 0.395301 O\n0.476863 0.041836 0.658262 O\n0.041836 0.476863 0.658262 O\n0.827243 0.827243 0.891755 O\n0.162742 0.162742 0.394609 O\n0.958773 0.518557 0.159795 O\n0.518557 0.958773 0.159795 O\n0.661353 0.661353 0.399056 O\n0.831020 0.335829 0.895917 O\n0.520278 0.520278 0.163130 O\n0.335829 0.831020 0.895917 O\n",
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{
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{
"id": "mp-754328",
"created_at": "2022-09-04T14:40:38.353919Z",
"structure_string": "Li4 Nb1 V3 O8\n1.0\n5.377005 -2.869336 0.000000\n5.377005 2.869336 0.000000\n3.845838 0.000000 4.728087\nLi Nb V O\n4 1 3 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.257552 0.257552 0.257552 O\n0.747686 0.258270 0.747686 O\n0.258270 0.747686 0.747686 O\n0.742448 0.742448 0.742448 O\n0.747686 0.747686 0.258270 O\n0.252314 0.741730 0.252314 O\n0.741730 0.252314 0.252314 O\n0.252314 0.252314 0.741730 O\n",
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{
"id": "mp-771396",
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"structure_string": "Li8 Fe18 O36\n1.0\n9.243038 0.029969 -0.000009\n0.084131 24.863005 -0.000091\n-0.000003 -0.000010 2.948122\nLi Fe O\n8 18 36\ndirect\n0.189669 0.983716 0.999999 Li\n0.188151 0.194731 0.000001 Li\n0.314811 0.696078 0.000001 Li\n0.311041 0.486599 0.000000 Li\n0.688365 0.515902 0.000001 Li\n0.688332 0.304959 0.999999 Li\n0.812675 0.802970 0.999993 Li\n0.810245 0.014886 0.000000 Li\n0.998942 0.501554 0.999998 Fe\n0.993598 0.104606 0.000002 Fe\n0.991873 0.309992 0.999998 Fe\n0.159748 0.587389 0.500001 Fe\n0.171870 0.804897 0.499998 Fe\n0.333659 0.306949 0.500001 Fe\n0.340517 0.084523 0.500001 Fe\n0.500228 0.812943 0.999988 Fe\n0.508278 0.606091 0.000016 Fe\n0.497920 0.997384 0.000000 Fe\n0.493226 0.395325 0.000000 Fe\n0.492443 0.190820 0.000002 Fe\n0.661035 0.911376 0.499997 Fe\n0.663194 0.696757 0.499998 Fe\n0.834266 0.193698 0.499999 Fe\n0.839755 0.415267 0.500000 Fe\n0.005727 0.690898 0.000006 Fe\n0.010296 0.893247 0.999998 Fe\n0.981821 0.418999 0.999998 O\n0.015996 0.585072 0.000006 O\n0.060433 0.941184 0.500002 O\n0.037235 0.161653 0.499994 O\n0.136896 0.664594 0.500005 O\n0.134783 0.754314 0.000001 O\n0.149381 0.506542 0.499997 O\n0.122475 0.290554 0.499998 O\n0.202446 0.857246 0.999991 O\n0.198250 0.084055 0.000000 O\n0.303449 0.584621 0.999997 O\n0.304083 0.358240 0.000000 O\n0.375963 0.788271 0.499986 O\n0.348739 0.002078 0.499998 O\n0.369107 0.255823 0.000003 O\n0.364811 0.163939 0.500002 O\n0.461384 0.662285 0.499994 O\n0.436187 0.442109 0.499996 O\n0.482467 0.079509 0.000002 O\n0.515045 0.914257 0.999998 O\n0.562139 0.558367 0.500027 O\n0.536914 0.338011 0.500007 O\n0.638148 0.835899 0.499989 O\n0.625640 0.747627 0.999988 O\n0.651478 0.991536 0.500002 O\n0.622702 0.210096 0.500003 O\n0.693881 0.644485 0.000018 O\n0.697298 0.415709 0.000002 O\n0.802724 0.910590 0.999997 O\n0.804565 0.142328 0.000000 O\n0.876682 0.713964 0.500007 O\n0.848819 0.496867 0.500000 O\n0.869764 0.244718 0.999998 O\n0.862642 0.335972 0.499998 O\n0.969202 0.837339 0.499991 O\n0.936588 0.057586 0.500006 O\n",
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{
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"structure_string": "Gd1 Y1 H4\n1.0\n3.660389 0.000000 0.000000\n0.000000 3.660389 0.000000\n0.000000 0.000000 5.183080\nGd Y H\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Y\n0.500000 0.000000 0.748711 H\n0.000000 0.500000 0.251289 H\n0.500000 0.000000 0.251289 H\n0.000000 0.500000 0.748711 H\n",
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{
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{
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"structure_string": "Li4 Mn3 Co3 Te2 O16\n1.0\n5.960118 0.000000 0.000000\n2.970452 5.206549 0.000000\n0.108322 0.073443 9.833271\nLi Mn Co Te O\n4 3 3 2 16\ndirect\n0.331346 0.330096 0.086851 Li\n0.996023 0.995038 0.015258 Li\n0.996741 0.997697 0.516914 Li\n0.669600 0.666904 0.588441 Li\n0.168830 0.170478 0.791414 Mn\n0.339553 0.830822 0.289244 Mn\n0.830333 0.339577 0.289189 Mn\n0.172999 0.658518 0.786429 Co\n0.654037 0.173482 0.781638 Co\n0.828469 0.829161 0.283729 Co\n0.335122 0.338157 0.516918 Te\n0.663735 0.667088 0.016360 Te\n0.174556 0.662532 0.411747 O\n0.487906 0.477435 0.648156 O\n0.343999 0.317715 0.884547 O\n0.991024 0.014628 0.706999 O\n0.008585 0.008837 0.205923 O\n0.661238 0.174492 0.411354 O\n0.038413 0.481935 0.644730 O\n0.486533 0.037583 0.646794 O\n0.827492 0.830324 0.914081 O\n0.176596 0.175207 0.413692 O\n0.513911 0.960584 0.147518 O\n0.960235 0.514515 0.146142 O\n0.657625 0.657573 0.384708 O\n0.341799 0.831868 0.910907 O\n0.514148 0.514831 0.141810 O\n0.828851 0.343225 0.910663 O\n",
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{
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{
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"structure_string": "Sr4 Cu4 P8 O28\n1.0\n8.208940 0.000000 0.000000\n0.000000 5.500111 0.000000\n0.000000 5.285934 12.596297\nSr Cu P O\n4 4 8 28\ndirect\n0.656312 0.992224 0.718673 Sr\n0.156312 0.007776 0.781327 Sr\n0.343688 0.007776 0.281327 Sr\n0.843688 0.992224 0.218673 Sr\n0.854420 0.325790 0.887317 Cu\n0.354420 0.674210 0.612683 Cu\n0.145580 0.674210 0.112683 Cu\n0.645580 0.325790 0.387317 Cu\n0.963011 0.594703 0.661398 P\n0.463011 0.405297 0.838602 P\n0.036989 0.405297 0.338602 P\n0.536989 0.594703 0.161398 P\n0.693757 0.669187 0.512183 P\n0.193757 0.330813 0.987817 P\n0.306243 0.330813 0.487817 P\n0.806243 0.669187 0.012183 P\n0.139745 0.519028 0.651252 O\n0.639745 0.480972 0.848748 O\n0.860255 0.480972 0.348748 O\n0.360255 0.519028 0.151252 O\n0.941698 0.821380 0.697648 O\n0.441698 0.178620 0.802352 O\n0.058302 0.178620 0.302352 O\n0.558302 0.821380 0.197648 O\n0.875740 0.337884 0.734690 O\n0.375740 0.662116 0.765310 O\n0.124260 0.662116 0.265310 O\n0.624260 0.337884 0.234690 O\n0.883417 0.682647 0.544795 O\n0.383417 0.317353 0.955205 O\n0.116583 0.317353 0.455205 O\n0.616583 0.682647 0.044795 O\n0.906230 0.726978 0.097355 O\n0.406230 0.273022 0.402645 O\n0.093770 0.273022 0.902645 O\n0.593770 0.726978 0.597355 O\n0.835985 0.380641 0.023416 O\n0.335985 0.619359 0.476584 O\n0.164015 0.619359 0.976584 O\n0.664015 0.380641 0.523416 O\n0.822580 0.878002 0.901048 O\n0.322580 0.121998 0.598952 O\n0.177420 0.121998 0.098952 O\n0.677420 0.878002 0.401048 O\n",
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"elements": [
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],
"chemical_system": "Cu-O-P-Sr",
"density": 3.7969693041380155,
"density_atomic": 0.07736619691873978,
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"volume_molar": 7.783943117076377,
"formula_full": "Sr4 Cu4 P8 O28",
"formula_reduced": "SrCuP2O7",
"formula_anonymous": "ABC2D7",
"energy": -321.91752496,
"energy_per_atom": -7.316307385454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.68152496,
"band_gap": 0.0,
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"total_magnetization": 4.0107859,
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"updated_at": "2021-11-28T01:34:57.044000Z",
"spacegroup": 14
},
{
"id": "mp-568474",
"created_at": "2022-09-04T14:40:38.450556Z",
"structure_string": "Ba2 Cu4 P8\n1.0\n0.000000 5.130326 9.536014\n2.732923 0.000000 9.536014\n2.732923 5.130326 0.000000\nBa Cu P\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Ba\n0.371581 0.371581 0.128419 Cu\n0.878419 0.878419 0.121581 Cu\n0.128419 0.128419 0.371581 Cu\n0.121581 0.121581 0.878419 Cu\n0.796008 0.312173 0.822878 P\n0.312173 0.796008 0.068942 P\n0.181058 0.427122 0.937827 P\n0.068942 0.822878 0.312173 P\n0.427122 0.181058 0.453992 P\n0.937827 0.453992 0.181058 P\n0.822878 0.068942 0.796008 P\n0.453992 0.937827 0.427122 P\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ba-Cu-P",
"density": 4.822730141556816,
"density_atomic": 0.05235507688609452,
"volume": 267.40482170351646,
"volume_molar": 11.502496258580564,
"formula_full": "Ba2 Cu4 P8",
"formula_reduced": "Ba(CuP2)2",
"formula_anonymous": "AB2C4",
"energy": -70.06372773,
"energy_per_atom": -5.004551980714285,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -70.06372773,
"band_gap": 0.0,
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"total_magnetization": 0.0046554,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.993000Z",
"spacegroup": 70
},
{
"id": "mp-33432",
"created_at": "2022-09-04T14:40:39.919714Z",
"structure_string": "Mg2 Fe4 O8\n1.0\n-3.005697 3.013611 4.259816\n3.005697 -3.013611 4.259816\n3.005697 3.013611 -4.259816\nMg Fe O\n2 4 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.117144 0.367144 0.750000 Fe\n0.882856 0.632856 0.250000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.746603 0.761318 0.514715 O\n0.746603 0.231888 0.985285 O\n0.271010 0.761003 0.510007 O\n0.253397 0.238682 0.485285 O\n0.249005 0.238997 0.010007 O\n0.253397 0.768112 0.014715 O\n0.750995 0.761003 0.989993 O\n0.728990 0.238997 0.489993 O\n",
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"elements": [
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],
"chemical_system": "Fe-Mg-O",
"density": 4.303380995015868,
"density_atomic": 0.0907078375569656,
"volume": 154.34167958427886,
"volume_molar": 6.6390522827953244,
"formula_full": "Mg2 Fe4 O8",
"formula_reduced": "Mg(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -106.17396785,
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"updated_at": "2021-11-28T01:35:05.294000Z",
"spacegroup": 74
}
]
}