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{
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{
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{
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{
"id": "mp-1217138",
"created_at": "2022-09-04T14:42:06.161282Z",
"structure_string": "Ti6 V4 Si6\n1.0\n3.668724 -6.354416 0.000000\n3.668724 6.354416 0.000000\n0.000000 0.000000 4.940853\nTi V Si\n6 4 6\ndirect\n0.755174 0.755174 0.750000 Ti\n0.244826 0.000000 0.750000 Ti\n0.000000 0.244826 0.750000 Ti\n0.244826 0.244826 0.250000 Ti\n0.755174 0.000000 0.250000 Ti\n0.000000 0.755174 0.250000 Ti\n0.666667 0.333333 0.000000 V\n0.333333 0.666667 0.000000 V\n0.333333 0.666667 0.500000 V\n0.666667 0.333333 0.500000 V\n0.399590 0.399590 0.750000 Si\n0.600410 0.000000 0.750000 Si\n0.000000 0.600410 0.750000 Si\n0.600410 0.600410 0.250000 Si\n0.399590 0.000000 0.250000 Si\n0.000000 0.399590 0.250000 Si\n",
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{
"id": "mp-530905",
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"structure_string": "Ba23 U8 O48\n1.0\n0.000000 9.233720 9.233720\n9.233720 0.000000 9.233720\n9.233720 9.233720 0.000000\nBa U O\n23 8 48\ndirect\n0.500000 0.500000 0.000000 Ba\n0.632408 0.632408 0.102776 Ba\n0.367592 0.367592 0.367592 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.367592 0.897224 0.367592 Ba\n0.102776 0.632408 0.632408 Ba\n0.318764 0.893745 0.893745 Ba\n0.106255 0.681236 0.106255 Ba\n0.893745 0.893745 0.893745 Ba\n0.106255 0.106255 0.681236 Ba\n0.893745 0.893745 0.318764 Ba\n0.106255 0.106255 0.106255 Ba\n0.000000 0.000000 0.500000 Ba\n0.893745 0.318764 0.893745 Ba\n0.681236 0.106255 0.106255 Ba\n0.897224 0.367592 0.367592 Ba\n0.632408 0.102776 0.632408 Ba\n0.500000 0.000000 0.500000 Ba\n0.632408 0.632408 0.632408 Ba\n0.367592 0.367592 0.897224 Ba\n0.250000 0.250000 0.250000 U\n0.250273 0.749727 0.749727 U\n0.250273 0.749727 0.250273 U\n0.250273 0.250273 0.749727 U\n0.749727 0.749727 0.250273 U\n0.750000 0.750000 0.750000 U\n0.749727 0.250273 0.749727 U\n0.749727 0.250273 0.250273 U\n0.866831 0.133169 0.866831 O\n0.865275 0.359348 0.640652 O\n0.640652 0.134725 0.865275 O\n0.359348 0.134725 0.865275 O\n0.865275 0.640652 0.359348 O\n0.638862 0.361138 0.638862 O\n0.640652 0.359348 0.865275 O\n0.866831 0.866831 0.133169 O\n0.361138 0.361138 0.638862 O\n0.133169 0.133169 0.866831 O\n0.638862 0.638862 0.361138 O\n0.361138 0.638862 0.361138 O\n0.640652 0.865275 0.134725 O\n0.134725 0.359348 0.640652 O\n0.134725 0.359348 0.865275 O\n0.640652 0.865275 0.359348 O\n0.361138 0.638862 0.638862 O\n0.359348 0.640652 0.865275 O\n0.359348 0.865275 0.134725 O\n0.134725 0.640652 0.359348 O\n0.359348 0.865275 0.640652 O\n0.134725 0.640652 0.865275 O\n0.133169 0.866831 0.133169 O\n0.134725 0.865275 0.359348 O\n0.862303 0.637697 0.637697 O\n0.362303 0.137697 0.137697 O\n0.134725 0.865275 0.640652 O\n0.862303 0.637697 0.862303 O\n0.362303 0.137697 0.362303 O\n0.133169 0.866831 0.866831 O\n0.862303 0.862303 0.637697 O\n0.362303 0.362303 0.137697 O\n0.637697 0.637697 0.862303 O\n0.137697 0.137697 0.362303 O\n0.866831 0.133169 0.133169 O\n0.137697 0.362303 0.137697 O\n0.865275 0.134725 0.359348 O\n0.637697 0.862303 0.637697 O\n0.137697 0.362303 0.362303 O\n0.865275 0.134725 0.640652 O\n0.637697 0.862303 0.862303 O\n0.865275 0.359348 0.134725 O\n0.640652 0.134725 0.359348 O\n0.640652 0.359348 0.134725 O\n0.865275 0.640652 0.134725 O\n0.359348 0.134725 0.640652 O\n0.638862 0.361138 0.361138 O\n0.359348 0.640652 0.134725 O\n",
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{
"id": "mp-510732",
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"structure_string": "Mn2 O4\n1.0\n2.904158 0.000000 -0.000001\n-0.000001 6.164264 -0.000005\n-0.000001 -0.000003 3.844810\nMn O\n2 4\ndirect\n0.999999 0.968307 0.000000 Mn\n0.500000 0.281704 0.500001 Mn\n0.000000 0.046805 0.500000 O\n0.500000 0.203198 0.000000 O\n0.000000 0.462573 0.500000 O\n0.500000 0.787413 0.999999 O\n",
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{
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{
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{
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{
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"structure_string": "Cr2 Ni2 P2 O10\n1.0\n5.387001 -0.013537 -0.010922\n-0.013541 5.387050 -0.010918\n2.674309 2.674345 6.111728\nCr Ni P O\n2 2 2 10\ndirect\n0.500012 0.500005 0.999985 Cr\n0.999994 0.000010 0.499999 Cr\n0.499995 0.000007 0.500010 Ni\n0.500001 0.999981 0.000004 Ni\n0.880085 0.619921 0.249996 P\n0.119911 0.380090 0.750002 P\n0.634073 0.865925 0.750003 O\n0.365934 0.134070 0.250000 O\n0.299286 0.317288 0.881800 O\n0.817288 0.799304 0.381804 O\n0.700708 0.682709 0.118203 O\n0.182713 0.200710 0.618199 O\n0.811941 0.311662 0.391376 O\n0.811671 0.311938 0.891375 O\n0.188059 0.688328 0.608621 O\n0.188330 0.688053 0.108624 O\n",
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"energy_uncorrected": -111.89774823,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:52.869000Z",
"spacegroup": 15
},
{
"id": "mp-1227732",
"created_at": "2022-09-04T14:47:59.056988Z",
"structure_string": "Ca3 La1 Mn4 O12\n1.0\n-5.455806 0.000180 0.005955\n0.005776 0.000127 -5.420084\n0.000252 -7.654395 0.000179\nCa La Mn O\n3 1 4 12\ndirect\n0.463708 0.490497 0.749992 Ca\n0.958471 0.008983 0.749981 Ca\n0.539043 0.508775 0.250009 Ca\n0.028839 0.995449 0.249988 La\n0.499692 0.999824 0.995795 Mn\n0.000845 0.500149 0.504813 Mn\n0.499844 0.999976 0.504384 Mn\n0.000817 0.500115 0.995105 Mn\n0.211264 0.209596 0.961643 O\n0.716232 0.284263 0.541446 O\n0.782425 0.782517 0.465302 O\n0.284158 0.715901 0.043484 O\n0.782391 0.782453 0.034700 O\n0.284197 0.715850 0.456486 O\n0.211268 0.209596 0.538353 O\n0.716254 0.284190 0.958552 O\n0.026198 0.579369 0.750039 O\n0.517321 0.919417 0.750013 O\n0.982923 0.437310 0.249957 O\n0.494112 0.075774 0.249957 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"La",
"Mn",
"O"
],
"chemical_system": "Ca-La-Mn-O",
"density": 4.921772357850165,
"density_atomic": 0.0883597941132593,
"volume": 226.34729065081416,
"volume_molar": 6.815476224719175,
"formula_full": "Ca3 La1 Mn4 O12",
"formula_reduced": "Ca3LaMn4O12",
"formula_anonymous": "AB3C4D12",
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"energy_uncorrected": -144.89516233,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:24.351000Z",
"spacegroup": 6
},
{
"id": "mp-765385",
"created_at": "2022-09-04T14:48:16.860786Z",
"structure_string": "Li2 V2 C4 O12\n1.0\n7.425608 0.000007 -0.115242\n0.000005 4.761253 0.000006\n-1.788178 0.000005 5.942173\nLi V C O\n2 2 4 12\ndirect\n0.069821 0.027925 0.181590 Li\n0.930172 0.527925 0.818399 Li\n0.383512 0.505368 0.761216 V\n0.616494 0.005364 0.238794 V\n0.137040 0.024121 0.759605 C\n0.384793 0.459372 0.247651 C\n0.615208 0.959373 0.752347 C\n0.862959 0.524120 0.240394 C\n0.029533 0.917677 0.862004 O\n0.144861 0.304860 0.743130 O\n0.238741 0.880021 0.665420 O\n0.362955 0.552671 0.428148 O\n0.363831 0.194096 0.194916 O\n0.572669 0.133889 0.895415 O\n0.427328 0.633886 0.104594 O\n0.636172 0.694091 0.805082 O\n0.637046 0.052678 0.571848 O\n0.761260 0.380025 0.334587 O\n0.855141 0.804857 0.256871 O\n0.970463 0.417676 0.137988 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.825466989407487,
"density_atomic": 0.09564548192906625,
"volume": 209.1055384595442,
"volume_molar": 6.296314931494843,
"formula_full": "Li2 V2 C4 O12",
"formula_reduced": "LiV(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -159.81178176,
"energy_per_atom": -7.990589088,
"energy_above_hull": null,
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"energy_uncorrected": -148.16778176,
"band_gap": 1.5326,
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"is_magnetic": true,
"total_magnetization": 4.002948,
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"updated_at": "2021-11-28T01:38:49.357000Z",
"spacegroup": 4
}
]
}