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{
"id": "mp-975892",
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{
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{
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{
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"structure_string": "Ba4 V4 O10\n1.0\n0.000838 4.044608 -0.000028\n-0.000811 -0.000063 8.088134\n8.320692 0.001704 4.043249\nBa V O\n4 4 10\ndirect\n0.008231 0.999785 0.000052 Ba\n0.008132 0.500200 0.999974 Ba\n0.010768 0.750422 0.499831 Ba\n0.010733 0.249708 0.499915 Ba\n0.513314 0.618843 0.262339 V\n0.513146 0.880956 0.737881 V\n0.512575 0.119317 0.261672 V\n0.512848 0.380951 0.737863 V\n0.486250 0.000022 0.500016 O\n0.483592 0.499939 0.500119 O\n0.495540 0.884747 0.229824 O\n0.495486 0.384837 0.229799 O\n0.494746 0.614874 0.770808 O\n0.494787 0.114936 0.770821 O\n0.990896 0.136168 0.227175 O\n0.990123 0.635401 0.228646 O\n0.989903 0.864446 0.771661 O\n0.988941 0.364450 0.771609 O\n",
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{
"id": "mp-753695",
"created_at": "2022-09-04T14:48:13.502447Z",
"structure_string": "Li2 Fe3 Ni1 O8\n1.0\n2.841985 4.874266 0.000000\n-2.841985 4.874266 0.000000\n0.000000 3.203494 4.870521\nLi Fe Ni O\n2 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Ni\n0.762245 0.273439 0.209673 O\n0.263778 0.263778 0.205585 O\n0.273439 0.762245 0.209673 O\n0.762369 0.762369 0.201368 O\n0.237631 0.237631 0.798632 O\n0.726561 0.237755 0.790327 O\n0.736222 0.736222 0.794415 O\n0.237755 0.726561 0.790327 O\n",
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"formula_full": "Li2 Fe3 Ni1 O8",
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{
"id": "mp-709058",
"created_at": "2022-09-04T14:48:13.511510Z",
"structure_string": "K6 Er2 H18 C12 O28\n1.0\n4.647561 5.763793 0.000000\n-4.647561 5.763793 0.000000\n0.000000 0.844816 16.374905\nK Er H C O\n6 2 18 12 28\ndirect\n0.383962 0.852502 0.743882 K\n0.852502 0.383962 0.243882 K\n0.319298 0.430922 0.374618 K\n0.430922 0.319298 0.874618 K\n0.887773 0.052941 0.667576 K\n0.052941 0.887773 0.167576 K\n0.517518 0.967948 0.500010 Er\n0.967948 0.517518 0.000010 Er\n0.140630 0.675738 0.557160 H\n0.675738 0.140630 0.057160 H\n0.717871 0.510737 0.528661 H\n0.510737 0.717871 0.028661 H\n0.216160 0.872688 0.345953 H\n0.872688 0.216160 0.845953 H\n0.957422 0.770697 0.441729 H\n0.770697 0.957422 0.941729 H\n0.935034 0.255581 0.447291 H\n0.255581 0.935034 0.947291 H\n0.334996 0.382176 0.645854 H\n0.382176 0.334996 0.145854 H\n0.557937 0.695327 0.325561 H\n0.695327 0.557937 0.825561 H\n0.511220 0.707485 0.233004 H\n0.707485 0.511220 0.733004 H\n0.978845 0.589181 0.721226 H\n0.589181 0.978845 0.221226 H\n0.247153 0.757376 0.540371 C\n0.757376 0.247153 0.040371 C\n0.749671 0.576103 0.584733 C\n0.576103 0.749671 0.084733 C\n0.235343 0.017515 0.339184 C\n0.017515 0.235343 0.839184 C\n0.875359 0.737104 0.390840 C\n0.737104 0.875359 0.890840 C\n0.806551 0.198526 0.447970 C\n0.198526 0.806551 0.947970 C\n0.395643 0.264923 0.606188 C\n0.264923 0.395643 0.106188 C\n0.361890 0.706573 0.482116 O\n0.706573 0.361890 0.982116 O\n0.250671 0.899947 0.581225 O\n0.899947 0.250671 0.081225 O\n0.684008 0.749572 0.589807 O\n0.749572 0.684008 0.089807 O\n0.844438 0.473552 0.637745 O\n0.473552 0.844438 0.137745 O\n0.340746 0.064491 0.391126 O\n0.064491 0.340746 0.891126 O\n0.155021 0.120560 0.283406 O\n0.120560 0.155021 0.783406 O\n0.699177 0.793708 0.399683 O\n0.793708 0.699177 0.899683 O\n0.961209 0.649664 0.332543 O\n0.649664 0.961209 0.832543 O\n0.789185 0.082706 0.506941 O\n0.082706 0.789185 0.006941 O\n0.692364 0.249787 0.393211 O\n0.249787 0.692364 0.893211 O\n0.505361 0.124731 0.636478 O\n0.124731 0.505361 0.136478 O\n0.351538 0.274425 0.531605 O\n0.274425 0.351538 0.031605 O\n0.514906 0.626573 0.282373 O\n0.626573 0.514906 0.782373 O\n0.061566 0.677175 0.725330 O\n0.677175 0.061566 0.225330 O\n",
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{
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"structure_string": "Zn2 Cl6\n1.0\n4.902853 -8.491991 0.000000\n4.902853 8.491991 0.000000\n0.000000 0.000000 2.909555\nZn Cl\n2 6\ndirect\n0.666667 0.333333 0.750000 Zn\n0.333333 0.666667 0.250000 Zn\n0.556514 0.719035 0.750000 Cl\n0.837479 0.556514 0.250000 Cl\n0.443486 0.280965 0.250000 Cl\n0.162521 0.443486 0.750000 Cl\n0.280965 0.837479 0.750000 Cl\n0.719035 0.162521 0.250000 Cl\n",
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{
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{
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"id": "mp-1212973",
"created_at": "2022-09-04T14:48:13.463912Z",
"structure_string": "Eu3 Ti2 O7\n1.0\n-1.963089 1.963089 10.137355\n1.963089 -1.963089 10.137355\n1.963089 1.963089 -10.137355\nEu Ti O\n3 2 7\ndirect\n0.315704 0.315704 0.000000 Eu\n0.684296 0.684296 0.000000 Eu\n0.500000 0.500000 0.000000 Eu\n0.097862 0.097862 0.000000 Ti\n0.902138 0.902138 0.000000 Ti\n0.596485 0.096485 0.500000 O\n0.403515 0.903515 0.500000 O\n0.096485 0.596485 0.500000 O\n0.903515 0.403515 0.500000 O\n0.197219 0.197219 0.000000 O\n0.802781 0.802781 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Eu",
"Ti",
"O"
],
"chemical_system": "Eu-O-Ti",
"density": 7.051883288438189,
"density_atomic": 0.07679211346114723,
"volume": 156.26604685221184,
"volume_molar": 7.842134417939789,
"formula_full": "Eu3 Ti2 O7",
"formula_reduced": "Eu3Ti2O7",
"formula_anonymous": "A2B3C7",
"energy": -123.26166806999998,
"energy_per_atom": -10.2718056725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.45266807000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.8831474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.183000Z",
"spacegroup": 139
},
{
"id": "mp-35663",
"created_at": "2022-09-04T14:48:13.470970Z",
"structure_string": "Sr1 In2 Te4\n1.0\n-4.412365 4.412365 3.614241\n4.412365 -4.412365 3.614241\n4.412365 4.412365 -3.614241\nSr In Te\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Sr\n0.250000 0.750000 0.500000 In\n0.750000 0.250000 0.500000 In\n0.830665 0.316185 0.146851 Te\n0.683815 0.830665 0.514480 Te\n0.316185 0.169335 0.485520 Te\n0.169335 0.683815 0.853149 Te\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Sr",
"In",
"Te"
],
"chemical_system": "In-Sr-Te",
"density": 4.882913193963353,
"density_atomic": 0.024870131320439057,
"volume": 281.4621245786177,
"volume_molar": 24.21435046887273,
"formula_full": "Sr1 In2 Te4",
"formula_reduced": "Sr(InTe2)2",
"formula_anonymous": "AB2C4",
"energy": -26.04432397,
"energy_per_atom": -3.72061771,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.35632397,
"band_gap": 1.0210000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.881000Z",
"spacegroup": 87
}
]
}