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{
"id": "mp-775164",
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"structure_string": "Li8 Nb4 Cr12 O32\n1.0\n8.530330 0.000000 0.000000\n0.000000 8.530330 0.000000\n0.000000 0.000000 8.530330\nLi Nb Cr O\n8 4 12 32\ndirect\n0.995513 0.995513 0.995513 Li\n0.254487 0.254487 0.254487 Li\n0.245513 0.745513 0.754487 Li\n0.504487 0.004487 0.495513 Li\n0.495513 0.504487 0.004487 Li\n0.754487 0.245513 0.745513 Li\n0.745513 0.754487 0.245513 Li\n0.004487 0.495513 0.504487 Li\n0.125000 0.875000 0.375000 Nb\n0.375000 0.125000 0.875000 Nb\n0.625000 0.625000 0.625000 Nb\n0.875000 0.375000 0.125000 Nb\n0.121466 0.128534 0.625000 Cr\n0.125000 0.378534 0.871466 Cr\n0.128534 0.625000 0.121466 Cr\n0.371466 0.375000 0.621466 Cr\n0.375000 0.621466 0.371466 Cr\n0.378534 0.871466 0.125000 Cr\n0.621466 0.371466 0.375000 Cr\n0.625000 0.121466 0.128534 Cr\n0.628534 0.875000 0.878534 Cr\n0.871466 0.125000 0.378534 Cr\n0.875000 0.878534 0.628534 Cr\n0.878534 0.628534 0.875000 Cr\n0.113595 0.111641 0.385774 O\n0.114226 0.886405 0.611641 O\n0.111239 0.611239 0.888761 O\n0.138359 0.136405 0.864226 O\n0.111641 0.385774 0.113595 O\n0.138761 0.361239 0.638761 O\n0.135774 0.638359 0.363595 O\n0.136405 0.864226 0.138359 O\n0.363595 0.135774 0.638359 O\n0.364226 0.361641 0.863595 O\n0.361239 0.638761 0.138761 O\n0.388359 0.614226 0.613595 O\n0.361641 0.863595 0.364226 O\n0.388761 0.388761 0.388761 O\n0.385774 0.113595 0.111641 O\n0.386405 0.888359 0.885774 O\n0.613595 0.388359 0.614226 O\n0.614226 0.613595 0.388359 O\n0.611239 0.888761 0.111239 O\n0.638359 0.363595 0.135774 O\n0.611641 0.114226 0.886405 O\n0.638761 0.138761 0.361239 O\n0.635774 0.861641 0.636405 O\n0.636405 0.635774 0.861641 O\n0.863595 0.364226 0.361641 O\n0.864226 0.138359 0.136405 O\n0.861239 0.861239 0.861239 O\n0.888359 0.885774 0.386405 O\n0.861641 0.636405 0.635774 O\n0.888761 0.111239 0.611239 O\n0.885774 0.386405 0.888359 O\n0.886405 0.611641 0.114226 O\n",
"nsites": 56,
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"Cr",
"O"
],
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"volume": 620.7225130777867,
"volume_molar": 6.675139904741736,
"formula_full": "Li8 Nb4 Cr12 O32",
"formula_reduced": "Li2NbCr3O8",
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"energy": -473.44769904,
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"updated_at": "2021-11-28T01:35:52.059000Z",
"spacegroup": 212
},
{
"id": "mp-1177871",
"created_at": "2022-09-04T14:45:35.651907Z",
"structure_string": "Li2 Nb1 Co3 O8\n1.0\n5.252555 -3.006016 0.000000\n5.252555 3.006016 0.000000\n3.532224 0.000000 4.914149\nLi Nb Co O\n2 1 3 8\ndirect\n0.875252 0.875252 0.875252 Li\n0.124748 0.124748 0.124748 Li\n0.500000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.737340 0.280121 0.737340 O\n0.737340 0.737340 0.280121 O\n0.266964 0.266964 0.266964 O\n0.280121 0.737340 0.737340 O\n0.719879 0.262660 0.262660 O\n0.733036 0.733036 0.733036 O\n0.262660 0.262660 0.719879 O\n0.262660 0.719879 0.262660 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Nb",
"Co",
"O"
],
"chemical_system": "Co-Li-Nb-O",
"density": 4.404194471059897,
"density_atomic": 0.09021688403514505,
"volume": 155.18159543779117,
"volume_molar": 6.675181507769659,
"formula_full": "Li2 Nb1 Co3 O8",
"formula_reduced": "Li2NbCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -101.28239599,
"energy_per_atom": -7.234456856428571,
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"energy_uncorrected": -90.87239599,
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"updated_at": "2021-11-28T01:37:03.383000Z",
"spacegroup": 166
},
{
"id": "mp-13861",
"created_at": "2022-09-04T14:41:11.014852Z",
"structure_string": "Hf2 B8 Ir6\n1.0\n3.810615 -6.600178 0.000000\n3.810615 6.600178 0.000000\n0.000000 0.000000 3.525772\nHf B Ir\n2 8 6\ndirect\n0.333333 0.666667 0.250000 Hf\n0.666667 0.333333 0.750000 Hf\n0.050735 0.602080 0.750000 B\n0.551344 0.949265 0.750000 B\n0.397920 0.448656 0.750000 B\n0.949265 0.397920 0.250000 B\n0.448656 0.050735 0.250000 B\n0.602080 0.551344 0.250000 B\n0.000000 0.000000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.256524 0.924567 0.750000 Ir\n0.668044 0.743476 0.750000 Ir\n0.075433 0.331956 0.750000 Ir\n0.743476 0.075433 0.250000 Ir\n0.331956 0.256524 0.250000 Ir\n0.924567 0.668044 0.250000 Ir\n",
"nsites": 16,
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"elements": [
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"B",
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],
"chemical_system": "B-Hf-Ir",
"density": 14.95052766654413,
"density_atomic": 0.09021630624354612,
"volume": 177.3515306291384,
"volume_molar": 6.675224259063268,
"formula_full": "Hf2 B8 Ir6",
"formula_reduced": "HfB4Ir3",
"formula_anonymous": "AB3C4",
"energy": -134.89992034,
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"updated_at": "2021-11-28T01:35:15.341000Z",
"spacegroup": 176
},
{
"id": "mp-753396",
"created_at": "2022-09-04T14:39:28.583796Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n2.935757 6.522110 -0.206468\n-7.277302 6.808990 -0.668738\n-0.697581 -3.454394 8.034718\nLi Ni P O\n8 4 8 28\ndirect\n0.206583 0.112733 0.008237 Li\n0.706410 0.612689 0.008165 Li\n0.793665 0.887279 0.991795 Li\n0.293490 0.387224 0.991757 Li\n0.478057 0.162265 0.755146 Li\n0.977870 0.662181 0.755118 Li\n0.522189 0.837808 0.244901 Li\n0.022039 0.337766 0.244928 Li\n0.652302 0.505469 0.332823 Ni\n0.847650 0.994536 0.667127 Ni\n0.152235 0.005363 0.332921 Ni\n0.347523 0.494580 0.667083 Ni\n0.443695 0.205305 0.396517 P\n0.943748 0.705224 0.396546 P\n0.556293 0.794773 0.603454 P\n0.056221 0.294709 0.603482 P\n0.652335 0.185388 0.142985 P\n0.152278 0.685347 0.142963 P\n0.347770 0.814627 0.857056 P\n0.847658 0.314602 0.857030 P\n0.843568 0.864217 0.442568 O\n0.343453 0.364255 0.442490 O\n0.156450 0.135806 0.557431 O\n0.656450 0.635811 0.557433 O\n0.567387 0.126985 0.547490 O\n0.067056 0.626748 0.547380 O\n0.433017 0.873236 0.452610 O\n0.932503 0.373150 0.452484 O\n0.269518 0.130789 0.257057 O\n0.769500 0.630807 0.256999 O\n0.730531 0.869211 0.742984 O\n0.230417 0.369183 0.742902 O\n0.149068 0.937749 0.838953 O\n0.648976 0.437696 0.838904 O\n0.850951 0.062223 0.161111 O\n0.350932 0.562276 0.161016 O\n0.457203 0.155861 0.987829 O\n0.957137 0.655837 0.987824 O\n0.542881 0.844178 0.012206 O\n0.042784 0.344150 0.012169 O\n0.608986 0.198915 0.314747 O\n0.109077 0.698912 0.314895 O\n0.391041 0.801124 0.685216 O\n0.891013 0.301046 0.685225 O\n0.818853 0.167877 0.853554 O\n0.318907 0.667931 0.853566 O\n0.181069 0.832087 0.146444 O\n0.681257 0.332075 0.146477 O\n",
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"elements": [
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],
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"density": 3.077532651255806,
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"formula_full": "Li8 Ni4 P8 O28",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -338.14988157,
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"updated_at": "2021-11-28T01:34:37.328000Z",
"spacegroup": 2
},
{
"id": "mp-761840",
"created_at": "2022-09-04T14:41:18.699359Z",
"structure_string": "Zr10 Ti14 O48\n1.0\n14.547423 0.000000 0.000000\n0.000000 5.412210 0.000000\n0.000000 5.426265 10.136476\nZr Ti O\n10 14 48\ndirect\n0.251622 0.862474 0.874632 Zr\n0.254270 0.355793 0.378033 Zr\n0.255509 0.639707 0.628277 Zr\n0.252682 0.140551 0.124238 Zr\n0.080388 0.790513 0.407612 Zr\n0.919612 0.790513 0.907612 Zr\n0.747318 0.140551 0.624238 Zr\n0.745730 0.355793 0.878033 Zr\n0.748378 0.862474 0.374632 Zr\n0.744491 0.639707 0.128277 Zr\n0.084349 0.151862 0.655554 Ti\n0.084029 0.650398 0.157909 Ti\n0.084253 0.280668 0.905515 Ti\n0.915747 0.280668 0.405515 Ti\n0.915971 0.650398 0.657909 Ti\n0.915651 0.151862 0.155554 Ti\n0.580410 0.844131 0.840744 Ti\n0.579706 0.342307 0.341439 Ti\n0.578545 0.227167 0.091361 Ti\n0.580772 0.725070 0.590772 Ti\n0.421455 0.227167 0.591361 Ti\n0.419228 0.725070 0.090772 Ti\n0.420294 0.342307 0.841439 Ti\n0.419590 0.844131 0.340744 Ti\n0.171012 0.443399 0.968070 O\n0.179650 0.954768 0.472733 O\n0.171982 0.866785 0.719398 O\n0.168404 0.357011 0.221544 O\n0.166488 0.412986 0.516940 O\n0.168549 0.310277 0.764428 O\n0.167528 0.801189 0.260062 O\n0.162771 0.912966 0.013126 O\n0.022485 0.063803 0.817991 O\n0.009330 0.549694 0.320339 O\n0.007392 0.534624 0.580596 O\n0.007392 0.049887 0.068453 O\n0.990670 0.549694 0.820339 O\n0.977515 0.063803 0.317991 O\n0.992608 0.534624 0.080596 O\n0.992608 0.049887 0.568453 O\n0.832472 0.801189 0.760062 O\n0.837229 0.912966 0.513126 O\n0.831451 0.310277 0.264428 O\n0.833512 0.412986 0.016940 O\n0.820350 0.954768 0.972733 O\n0.828988 0.443399 0.468070 O\n0.831596 0.357011 0.721544 O\n0.828018 0.866785 0.219398 O\n0.667641 0.129344 0.783187 O\n0.666251 0.629686 0.286205 O\n0.668697 0.554673 0.534787 O\n0.663104 0.053399 0.034754 O\n0.661241 0.585312 0.984594 O\n0.662220 0.085700 0.485207 O\n0.660143 0.692087 0.735709 O\n0.660457 0.195390 0.235397 O\n0.511909 0.955019 0.674835 O\n0.510562 0.455430 0.175519 O\n0.510044 0.448462 0.925305 O\n0.511194 0.947466 0.424735 O\n0.488806 0.947466 0.924735 O\n0.489956 0.448462 0.425305 O\n0.489438 0.455430 0.675519 O\n0.488091 0.955019 0.174835 O\n0.339543 0.195390 0.735397 O\n0.339857 0.692087 0.235709 O\n0.337780 0.085700 0.985207 O\n0.338759 0.585312 0.484594 O\n0.331303 0.554673 0.034787 O\n0.336896 0.053399 0.534754 O\n0.333749 0.629686 0.786205 O\n0.332359 0.129344 0.283187 O\n",
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},
{
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"created_at": "2022-09-04T14:40:59.942291Z",
"structure_string": "Na16 Ge8 H96 S16 O56\n1.0\n10.807876 0.000000 0.000000\n0.000000 13.933735 0.000000\n0.000000 0.000000 14.132379\nNa Ge H S O\n16 8 96 16 56\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.499158 0.513637 0.876590 Na\n0.000842 0.986363 0.376590 Na\n0.999158 0.986363 0.123410 Na\n0.500842 0.513637 0.623410 Na\n0.500842 0.486363 0.123410 Na\n0.999158 0.013637 0.623410 Na\n0.000842 0.013637 0.876590 Na\n0.499158 0.486363 0.376590 Na\n0.000000 0.448274 0.750000 Na\n0.500000 0.051726 0.250000 Na\n0.000000 0.551726 0.250000 Na\n0.500000 0.948274 0.750000 Na\n0.188375 0.647976 0.855849 Ge\n0.311625 0.852024 0.355849 Ge\n0.688375 0.852024 0.144151 Ge\n0.811625 0.647976 0.644151 Ge\n0.811625 0.352024 0.144151 Ge\n0.688375 0.147976 0.644151 Ge\n0.311625 0.147976 0.855849 Ge\n0.188375 0.352024 0.355849 Ge\n0.967241 0.631326 0.842406 H\n0.532759 0.868674 0.342406 H\n0.467241 0.868674 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"id": "mp-757718",
"created_at": "2022-09-04T14:44:53.932500Z",
"structure_string": "Li4 Mn2 V2 P4 O16\n1.0\n-0.004057 -0.000058 4.785814\n10.556673 0.001144 -0.009068\n0.000666 6.143733 -0.000073\nLi Mn V P O\n4 2 2 4 16\ndirect\n0.000038 0.999991 0.999983 Li\n0.000039 0.999992 0.499996 Li\n0.499981 0.499995 0.999988 Li\n0.499973 0.499989 0.499995 Li\n0.023298 0.722419 0.749925 Mn\n0.976502 0.277597 0.250082 Mn\n0.479545 0.222967 0.749939 V\n0.520517 0.777042 0.250087 V\n0.411203 0.089592 0.249968 P\n0.588847 0.910406 0.750052 P\n0.911134 0.406864 0.750027 P\n0.088867 0.593162 0.249951 P\n0.710439 0.047157 0.749967 O\n0.289566 0.952845 0.250029 O\n0.732079 0.095130 0.250011 O\n0.267913 0.904878 0.749961 O\n0.232402 0.402432 0.749981 O\n0.767613 0.597549 0.250013 O\n0.207652 0.456270 0.250016 O\n0.792363 0.543737 0.749964 O\n0.277381 0.158849 0.048451 O\n0.277413 0.158855 0.451468 O\n0.722587 0.841130 0.548547 O\n0.722579 0.841140 0.951556 O\n0.775984 0.337650 0.548598 O\n0.776027 0.337635 0.951461 O\n0.224037 0.662372 0.048557 O\n0.224024 0.662356 0.451427 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.3136862662339284,
"density_atomic": 0.09020760121097988,
"volume": 310.3951288374565,
"volume_molar": 6.675868418133923,
"formula_full": "Li4 Mn2 V2 P4 O16",
"formula_reduced": "Li2MnV(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -218.72420568,
"energy_per_atom": -7.811578774285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.99620568,
"band_gap": 2.5021,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.574000Z",
"spacegroup": 11
}
]
}