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{
"id": "mp-754327",
"created_at": "2022-09-04T14:46:29.044966Z",
"structure_string": "Ho2 Cu1 O4\n1.0\n-1.931312 1.931312 5.839539\n1.931312 -1.931312 5.839539\n1.931312 1.931312 -5.839539\nHo Cu O\n2 1 4\ndirect\n0.347938 0.347938 0.000000 Ho\n0.652062 0.652062 0.000000 Ho\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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{
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"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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"formula_full": "Li4 Nb1 V3 O8",
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"energy": -123.10954218,
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"updated_at": "2021-11-28T01:35:02.769000Z",
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},
{
"id": "mp-754329",
"created_at": "2022-09-04T14:46:52.397561Z",
"structure_string": "Cd2 Sn2 O6\n1.0\n5.344050 -2.776625 0.000000\n5.344050 2.776625 0.000000\n3.901390 0.000000 4.587774\nCd Sn O\n2 2 6\ndirect\n0.634323 0.634323 0.634323 Cd\n0.365677 0.365677 0.365677 Cd\n0.845580 0.845580 0.845580 Sn\n0.154420 0.154420 0.154420 Sn\n0.212085 0.556205 0.960858 O\n0.039142 0.787915 0.443795 O\n0.443795 0.039142 0.787915 O\n0.556205 0.960858 0.212085 O\n0.960858 0.212085 0.556205 O\n0.787915 0.443795 0.039142 O\n",
"nsites": 10,
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"elements": [
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"density": 6.808462517389639,
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"volume": 136.15066093243027,
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"formula_full": "Cd2 Sn2 O6",
"formula_reduced": "CdSnO3",
"formula_anonymous": "ABC3",
"energy": -58.00423073,
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"updated_at": "2021-11-28T01:37:36.822000Z",
"spacegroup": 148
},
{
"id": "mp-754330",
"created_at": "2022-09-04T14:39:18.211594Z",
"structure_string": "Li8 Mn4 Sn4 O16\n1.0\n5.324377 -1.712974 2.638447\n1.766981 8.779013 5.361310\n-5.324376 -1.564833 2.728914\nLi Mn Sn O\n8 4 4 16\ndirect\n0.249999 0.500005 0.749997 Li\n0.750003 0.500005 0.250002 Li\n0.499997 0.999998 0.499998 Li\n0.000002 0.999998 0.000004 Li\n0.374998 0.750001 0.125003 Li\n0.875002 0.750001 0.624998 Li\n0.625000 0.250001 0.875000 Li\n0.125000 0.250001 0.375000 Li\n0.999974 0.999990 0.500007 Mn\n0.249999 0.499992 0.249959 Mn\n0.500021 0.999986 0.000020 Mn\n0.750005 0.500010 0.749995 Mn\n0.875005 0.750000 0.125007 Sn\n0.374997 0.750001 0.624996 Sn\n0.125004 0.249999 0.875008 Sn\n0.625006 0.249999 0.375003 Sn\n0.799262 0.131541 0.200759 O\n0.299241 0.131541 0.700739 O\n0.049259 0.631539 0.950765 O\n0.549236 0.631537 0.450738 O\n0.200737 0.868463 0.799238 O\n0.700762 0.868464 0.299261 O\n0.450738 0.368460 0.549243 O\n0.950755 0.368459 0.049260 O\n0.687215 0.866476 0.812787 O\n0.187208 0.866483 0.312789 O\n0.937211 0.366475 0.562788 O\n0.437209 0.366478 0.062792 O\n0.312788 0.133527 0.187213 O\n0.812792 0.133524 0.687211 O\n0.562787 0.633527 0.937213 O\n0.062789 0.633518 0.437209 O\n",
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"density": 4.8367235907224835,
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"volume": 345.4168699270298,
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"formula_full": "Li8 Mn4 Sn4 O16",
"formula_reduced": "Li2MnSnO4",
"formula_anonymous": "ABC2D4",
"energy": -215.17862266,
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"updated_at": "2021-11-28T01:34:26.347000Z",
"spacegroup": 10
},
{
"id": "mp-754331",
"created_at": "2022-09-04T14:42:12.418379Z",
"structure_string": "Na8 V4 O12\n1.0\n5.404181 -0.000001 0.000006\n-0.000002 9.372022 0.000001\n0.000007 0.000001 6.094169\nNa V O\n8 4 12\ndirect\n0.234861 0.420765 0.604468 Na\n0.234861 0.079235 0.604468 Na\n0.265170 0.579232 0.104448 Na\n0.265170 0.920767 0.104447 Na\n0.734860 0.079234 0.895533 Na\n0.734862 0.420766 0.895532 Na\n0.765169 0.579233 0.395553 Na\n0.765172 0.920768 0.395553 Na\n0.278029 0.249999 0.147017 V\n0.778028 0.250001 0.352983 V\n0.221907 0.749999 0.646998 V\n0.721907 0.750001 0.852999 V\n0.152271 0.750000 0.370218 O\n0.347742 0.250000 0.870202 O\n0.652271 0.750000 0.129783 O\n0.847741 0.250000 0.629798 O\n0.011210 0.114433 0.221945 O\n0.011211 0.385567 0.221944 O\n0.488784 0.885551 0.721909 O\n0.488785 0.614449 0.721909 O\n0.511211 0.114432 0.278056 O\n0.511210 0.385568 0.278056 O\n0.988784 0.614449 0.778092 O\n0.988785 0.885551 0.778092 O\n",
"nsites": 24,
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"elements": [
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"density": 3.118584047290444,
"density_atomic": 0.07775593757369122,
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"formula_full": "Na8 V4 O12",
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"updated_at": "2021-11-28T01:35:46.465000Z",
"spacegroup": 62
},
{
"id": "mp-754332",
"created_at": "2022-09-04T14:48:11.724803Z",
"structure_string": "Li1 Fe7 O3 F9\n1.0\n5.449073 -0.049271 0.054500\n-2.687240 1.541980 4.811679\n2.845465 -7.701675 4.891849\nLi Fe O F\n1 7 3 9\ndirect\n0.857249 0.633578 0.931891 Li\n0.136253 0.344941 0.079904 Fe\n0.184494 0.903864 0.576195 Fe\n0.323115 0.890052 0.171532 Fe\n0.633516 0.628207 0.324604 Fe\n0.359558 0.365727 0.665375 Fe\n0.879298 0.138895 0.435761 Fe\n0.655590 0.123526 0.808764 Fe\n0.019859 0.012099 0.233225 O\n0.271187 0.293496 0.472662 O\n0.559991 0.115710 0.626231 O\n0.066150 0.528480 0.722667 F\n0.431566 0.882789 0.362092 F\n0.540979 0.635247 0.116409 F\n0.243494 0.756992 0.973011 F\n0.745234 0.223719 0.015268 F\n0.778464 0.724925 0.543135 F\n0.435251 0.366042 0.872408 F\n0.934235 0.957573 0.795407 F\n0.944517 0.474137 0.273462 F\n",
"nsites": 20,
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"elements": [
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"density": 4.222098766459823,
"density_atomic": 0.08243979035041887,
"volume": 242.6012962307149,
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"formula_full": "Li1 Fe7 O3 F9",
"formula_reduced": "LiFe7(OF3)3",
"formula_anonymous": "AB3C7D9",
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"spacegroup": 1
},
{
"id": "mp-754333",
"created_at": "2022-09-04T14:45:23.630720Z",
"structure_string": "Ti2 O2\n1.0\n1.425804 -2.469565 0.000000\n1.425804 2.469565 0.000000\n0.000000 0.000000 5.567503\nTi O\n2 2\ndirect\n0.666667 0.333333 0.750000 Ti\n0.333333 0.666667 0.250000 Ti\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"density": 5.409794701447449,
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"volume": 39.20764394801403,
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"formula_full": "Ti2 O2",
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"energy": -36.789408980000005,
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"spacegroup": 194
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{
"id": "mp-754334",
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"structure_string": "Na2 Tm2 O4\n1.0\n-2.280054 2.280054 5.116794\n2.280054 -2.280054 5.116794\n2.280054 2.280054 -5.116794\nNa Tm O\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.750000 0.250000 0.500000 Tm\n0.000000 0.000000 0.000000 Tm\n0.969769 0.469769 0.500000 O\n0.780231 0.780231 0.000000 O\n0.219769 0.219769 0.000000 O\n0.530231 0.030231 0.500000 O\n",
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"volume": 106.4016076155005,
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"formula_full": "Na2 Tm2 O4",
"formula_reduced": "NaTmO2",
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"energy": -56.99563344,
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"spacegroup": 141
},
{
"id": "mp-754335",
"created_at": "2022-09-04T14:39:34.907425Z",
"structure_string": "Ga12 N4 O12\n1.0\n-6.136417 0.000000 0.000000\n0.212913 8.380531 0.000000\n-0.072336 -4.168768 -7.306117\nGa N O\n12 4 12\ndirect\n0.011272 0.243391 0.172807 Ga\n0.317702 0.568170 0.490924 Ga\n0.295152 0.509313 0.083735 Ga\n0.999339 0.910796 0.742488 Ga\n0.507672 0.077466 0.835935 Ga\n0.287249 0.917674 0.423687 Ga\n0.012513 0.822853 0.089544 Ga\n0.809025 0.086748 0.503936 Ga\n0.799577 0.429604 0.919972 Ga\n0.490707 0.169985 0.258331 Ga\n0.790135 0.500552 0.571665 Ga\n0.491524 0.730552 0.904032 Ga\n0.027097 0.962081 0.344878 N\n0.265691 0.325907 0.305505 N\n0.246822 0.665182 0.989696 N\n0.549702 0.649887 0.657355 N\n0.762898 0.305674 0.322299 O\n0.033551 0.658009 0.602145 O\n0.018572 0.373368 0.036995 O\n0.361170 0.672523 0.334652 O\n0.994229 0.990760 0.992106 O\n0.509560 0.997483 0.005997 O\n0.767849 0.026489 0.698339 O\n0.261470 0.997492 0.684138 O\n0.750210 0.676942 0.001266 O\n0.527631 0.050069 0.398225 O\n0.527773 0.338243 0.959550 O\n0.846708 0.342685 0.669698 O\n",
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"volume": 375.72753564125065,
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"formula_full": "Ga12 N4 O12",
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"spacegroup": 1
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{
"id": "mp-754336",
"created_at": "2022-09-04T14:43:34.407508Z",
"structure_string": "Li2 Mn1 Fe1 O4\n1.0\n-2.075916 2.075916 4.326784\n2.075916 -2.075916 4.326784\n2.075916 2.075916 -4.326784\nLi Mn Fe O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Fe\n0.516802 0.016802 0.500000 O\n0.231971 0.231971 0.000000 O\n0.983198 0.483198 0.500000 O\n0.768029 0.768029 0.000000 O\n",
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"volume": 74.58384330844669,
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"formula_full": "Li2 Mn1 Fe1 O4",
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"energy": -57.47656438,
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"spacegroup": 119
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{
"id": "mp-754337",
"created_at": "2022-09-04T14:41:26.546153Z",
"structure_string": "Li2 V2 F8\n1.0\n5.646582 0.000000 0.000000\n0.000000 4.715822 0.000000\n0.000000 0.327024 5.209166\nLi V F\n2 2 8\ndirect\n0.365120 0.500000 0.750000 Li\n0.634880 0.500000 0.250000 Li\n0.844571 0.000000 0.750000 V\n0.155429 0.000000 0.250000 V\n0.114280 0.782424 0.923192 F\n0.885720 0.782424 0.423192 F\n0.627814 0.736238 0.911976 F\n0.372186 0.736238 0.411976 F\n0.627814 0.263762 0.588024 F\n0.372186 0.263762 0.088024 F\n0.114280 0.217576 0.576808 F\n0.885720 0.217576 0.076808 F\n",
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"formula_full": "Li2 V2 F8",
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{
"id": "mp-754338",
"created_at": "2022-09-04T14:47:25.516362Z",
"structure_string": "Ag8 O4\n1.0\n-3.215154 3.232741 5.018487\n3.215154 -3.232741 5.018487\n3.215154 3.232741 -5.018487\nAg O\n8 4\ndirect\n0.000000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.250000 0.750000 Ag\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.500000 0.750000 0.250000 Ag\n0.500000 0.500000 0.500000 Ag\n0.166188 0.887892 0.278296 O\n0.609596 0.387892 0.221704 O\n0.390404 0.612108 0.778296 O\n0.833812 0.112108 0.721704 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ag",
"O"
],
"chemical_system": "Ag-O",
"density": 7.377287939272943,
"density_atomic": 0.05751428965145442,
"volume": 208.64380091837828,
"volume_molar": 10.470686148599095,
"formula_full": "Ag8 O4",
"formula_reduced": "Ag2O",
"formula_anonymous": "AB2",
"energy": -45.92968391,
"energy_per_atom": -3.827473659166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.18168391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.818000Z",
"spacegroup": 72
}
]
}