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{
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"results": [
{
"id": "mp-731867",
"created_at": "2022-09-04T14:46:22.616056Z",
"structure_string": "Li4 Ge6 O16\n1.0\n5.970683 5.161484 0.000000\n-5.970683 5.161484 0.000000\n0.000000 1.838432 4.820998\nLi Ge O\n4 6 16\ndirect\n0.559729 0.440271 0.750000 Li\n0.440271 0.559729 0.250000 Li\n0.834123 0.165877 0.750000 Li\n0.165877 0.834123 0.250000 Li\n0.871025 0.721231 0.889740 Ge\n0.278769 0.128975 0.610260 Ge\n0.128975 0.278769 0.110260 Ge\n0.721231 0.871025 0.389740 Ge\n0.298174 0.701826 0.750000 Ge\n0.701826 0.298174 0.250000 Ge\n0.213253 0.604561 0.498872 O\n0.395439 0.786747 0.001128 O\n0.786747 0.395439 0.501128 O\n0.604561 0.213253 0.998872 O\n0.099537 0.197037 0.474129 O\n0.802963 0.900463 0.025871 O\n0.900463 0.802963 0.525871 O\n0.197037 0.099537 0.974129 O\n0.691390 0.534152 0.029829 O\n0.465848 0.308610 0.470171 O\n0.308610 0.465848 0.970171 O\n0.534152 0.691390 0.529829 O\n0.932302 0.305463 0.020487 O\n0.694537 0.067698 0.479513 O\n0.067698 0.694537 0.979513 O\n0.305463 0.932302 0.520487 O\n",
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],
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"volume": 297.1430291164421,
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"formula_full": "Li4 Ge6 O16",
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"spacegroup": 15
},
{
"id": "mp-1215396",
"created_at": "2022-09-04T14:45:30.710144Z",
"structure_string": "Zr4 B15 Ir12\n1.0\n3.548591 0.000000 0.000000\n-0.005220 7.593939 0.000000\n-0.019131 -0.007228 13.147076\nZr B Ir\n4 15 12\ndirect\n0.249999 0.498986 0.831397 Zr\n0.249081 0.000792 0.335094 Zr\n0.750919 0.999208 0.664906 Zr\n0.750001 0.501014 0.168603 Zr\n0.500000 0.000000 0.000000 B\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 B\n0.761049 0.327120 0.722459 B\n0.753487 0.826178 0.225136 B\n0.751240 0.750873 0.799796 B\n0.759377 0.251295 0.303043 B\n0.750165 0.423885 0.974579 B\n0.764489 0.920857 0.475292 B\n0.246513 0.173822 0.774864 B\n0.238951 0.672880 0.277541 B\n0.240623 0.748705 0.696957 B\n0.248760 0.249127 0.200204 B\n0.235511 0.079143 0.524708 B\n0.249835 0.576115 0.025421 B\n0.740265 0.591983 0.663542 Ir\n0.750849 0.091485 0.163876 Ir\n0.750584 0.707444 0.963017 Ir\n0.735553 0.209948 0.465010 Ir\n0.748500 0.199869 0.872417 Ir\n0.739930 0.699001 0.372116 Ir\n0.249151 0.908515 0.836124 Ir\n0.259735 0.408017 0.336458 Ir\n0.264447 0.790052 0.534990 Ir\n0.249416 0.292556 0.036983 Ir\n0.260070 0.300999 0.627884 Ir\n0.251500 0.800131 0.127583 Ir\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Zr",
"B",
"Ir"
],
"chemical_system": "B-Ir-Zr",
"density": 13.281446555045822,
"density_atomic": 0.08750028535606162,
"volume": 354.28455888861237,
"volume_molar": 6.882424137812041,
"formula_full": "Zr4 B15 Ir12",
"formula_reduced": "Zr4(B5Ir4)3",
"formula_anonymous": "A4B12C15",
"energy": -257.2166386,
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"updated_at": "2021-11-28T01:37:02.100000Z",
"spacegroup": 2
},
{
"id": "mp-771646",
"created_at": "2022-09-04T14:39:18.950701Z",
"structure_string": "Li8 V2 Ga6 O16\n1.0\n-5.526491 0.004306 5.092090\n5.531525 0.000881 5.097525\n-0.004522 6.488614 -5.091520\nLi V Ga O\n8 2 6 16\ndirect\n0.523246 0.604956 0.624895 Li\n0.023182 0.104910 0.624783 Li\n0.853539 0.273883 0.123966 Li\n0.353606 0.773974 0.123974 Li\n0.396700 0.980538 0.873617 Li\n0.896645 0.480609 0.873629 Li\n0.732461 0.648012 0.377055 Li\n0.232395 0.147951 0.377048 Li\n0.773285 0.857018 0.127719 V\n0.273317 0.356940 0.127694 V\n0.604293 0.021734 0.626604 Ga\n0.104281 0.521716 0.626589 Ga\n0.147748 0.730241 0.377953 Ga\n0.647842 0.230039 0.377855 Ga\n0.475719 0.392068 0.869810 Ga\n0.975527 0.891808 0.869677 Ga\n0.081006 0.148489 0.110130 O\n0.581050 0.648412 0.109932 O\n0.326127 0.420283 0.637994 O\n0.826136 0.920257 0.638033 O\n0.164113 0.582837 0.138838 O\n0.664144 0.082806 0.139027 O\n0.408337 0.835457 0.612728 O\n0.908407 0.335439 0.612775 O\n0.976603 0.544043 0.389276 O\n0.476590 0.044027 0.389284 O\n0.187377 0.780282 0.859974 O\n0.687448 0.280280 0.859978 O\n0.036757 0.940594 0.369104 O\n0.536676 0.440739 0.369036 O\n0.291498 0.218596 0.880542 O\n0.791543 0.718662 0.880482 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"Ga",
"O"
],
"chemical_system": "Ga-Li-O-V",
"density": 3.7766448440806952,
"density_atomic": 0.08750235704863081,
"volume": 365.7044344784392,
"volume_molar": 6.882261190579244,
"formula_full": "Li8 V2 Ga6 O16",
"formula_reduced": "Li4VGa3O8",
"formula_anonymous": "AB3C4D8",
"energy": -206.54012787,
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"energy_uncorrected": -192.14812787,
"band_gap": 1.3210000000000002,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:37.038000Z",
"spacegroup": 1
},
{
"id": "mp-24196",
"created_at": "2022-09-04T14:39:05.844303Z",
"structure_string": "Tl4 Cu2 H24 S4 O28\n1.0\n12.508983 0.000000 0.000000\n0.000000 6.299402 0.000000\n0.000000 2.344853 8.991858\nTl Cu H S O\n4 2 24 4 28\ndirect\n0.354151 0.655933 0.125352 Tl\n0.854151 0.344067 0.374648 Tl\n0.645849 0.344067 0.874648 Tl\n0.145849 0.655933 0.625352 Tl\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.641487 0.696031 0.532482 H\n0.141487 0.303969 0.967518 H\n0.358513 0.303969 0.467518 H\n0.858513 0.696031 0.032482 H\n0.563492 0.678317 0.399401 H\n0.063492 0.321683 0.100599 H\n0.393521 0.078756 0.201039 H\n0.893521 0.921244 0.298961 H\n0.606479 0.921244 0.798961 H\n0.106479 0.078756 0.701039 H\n0.379140 0.916210 0.731966 H\n0.879140 0.083790 0.768034 H\n0.620860 0.083790 0.268034 H\n0.120860 0.916210 0.231966 H\n0.410835 0.684072 0.697259 H\n0.910835 0.315928 0.802741 H\n0.589165 0.315928 0.302741 H\n0.089165 0.684072 0.197259 H\n0.804177 0.997900 0.176685 H\n0.304177 0.002100 0.323315 H\n0.936508 0.678317 0.899401 H\n0.436508 0.321683 0.600599 H\n0.695823 0.997900 0.676685 H\n0.195823 0.002100 0.823315 H\n0.860450 0.729220 0.611868 S\n0.360450 0.270780 0.888132 S\n0.139550 0.270780 0.388132 S\n0.639550 0.729220 0.111868 S\n0.607956 0.159232 0.348760 O\n0.892044 0.159232 0.848760 O\n0.122132 0.969163 0.796175 O\n0.622132 0.030837 0.703825 O\n0.877868 0.030837 0.203825 O\n0.377868 0.969163 0.296175 O\n0.934501 0.716802 0.997683 O\n0.107956 0.840768 0.151240 O\n0.065499 0.283198 0.002317 O\n0.565499 0.716802 0.497683 O\n0.332448 0.052104 0.861500 O\n0.832448 0.947896 0.638500 O\n0.667552 0.947896 0.138500 O\n0.167552 0.052104 0.361500 O\n0.425918 0.400247 0.759224 O\n0.925918 0.599753 0.740776 O\n0.574082 0.599753 0.240776 O\n0.074082 0.400247 0.259224 O\n0.425314 0.241681 0.025647 O\n0.925314 0.758319 0.474353 O\n0.574686 0.758319 0.974353 O\n0.074686 0.241681 0.525647 O\n0.434501 0.283198 0.502317 O\n0.760680 0.604284 0.601114 O\n0.739320 0.604284 0.101114 O\n0.239320 0.395716 0.398886 O\n0.392044 0.840768 0.651240 O\n0.260680 0.395716 0.898886 O\n",
"nsites": 62,
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"elements": [
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"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-O-S-Tl",
"density": 3.620957172952353,
"density_atomic": 0.08750259309956408,
"volume": 708.5504303792898,
"volume_molar": 6.882242624681715,
"formula_full": "Tl4 Cu2 H24 S4 O28",
"formula_reduced": "Tl2CuH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -342.55571167,
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"updated_at": "2021-11-28T01:34:29.285000Z",
"spacegroup": 14
},
{
"id": "mp-780876",
"created_at": "2022-09-04T14:41:58.083892Z",
"structure_string": "Li24 Fe4 O12 F12\n1.0\n4.138640 2.389180 2.504840\n-4.138475 -2.389211 5.009434\n8.275273 -14.331852 0.000241\nLi Fe O F\n24 4 12 12\ndirect\n0.995467 0.511323 0.424507 Li\n0.995573 0.011340 0.674495 Li\n0.995587 0.511177 0.924533 Li\n0.995572 0.011203 0.174488 Li\n0.995585 0.511337 0.575465 Li\n0.995522 0.011282 0.825537 Li\n0.995499 0.511177 0.075486 Li\n0.995643 0.011179 0.325495 Li\n0.360214 0.328811 0.333293 Li\n0.360374 0.828938 0.583315 Li\n0.360240 0.328831 0.833359 Li\n0.360293 0.828813 0.083332 Li\n0.662131 0.177807 0.408792 Li\n0.662257 0.678001 0.658846 Li\n0.662110 0.177774 0.908824 Li\n0.662181 0.677850 0.158836 Li\n0.360248 0.328862 0.666698 Li\n0.360308 0.828828 0.916698 Li\n0.360223 0.328778 0.166668 Li\n0.360361 0.828922 0.416642 Li\n0.662133 0.177887 0.591180 Li\n0.662234 0.677925 0.841155 Li\n0.662100 0.177814 0.091192 Li\n0.662181 0.677833 0.341151 Li\n0.937120 0.937239 0.500012 Fe\n0.937003 0.437051 0.749962 Fe\n0.936991 0.936834 0.999967 Fe\n0.936887 0.437098 0.250055 Fe\n0.103911 0.731160 0.500005 O\n0.103017 0.230887 0.750089 O\n0.103607 0.730677 0.999997 O\n0.103046 0.230925 0.250002 O\n0.730590 0.417180 0.343226 O\n0.730759 0.917113 0.593285 O\n0.730882 0.417222 0.843177 O\n0.731006 0.917091 0.093316 O\n0.730740 0.417322 0.656779 O\n0.730883 0.916896 0.906705 O\n0.730737 0.417261 0.156822 O\n0.731036 0.916799 0.406686 O\n0.283106 0.589216 0.347053 F\n0.283473 0.089102 0.596736 F\n0.283542 0.589004 0.847290 F\n0.283540 0.089024 0.096681 F\n0.283436 0.588967 0.652812 F\n0.283505 0.089096 0.903346 F\n0.283463 0.588970 0.152807 F\n0.283532 0.089116 0.403218 F\n0.893916 0.283243 0.499999 F\n0.896186 0.784945 0.749996 F\n0.894164 0.283081 0.999995 F\n0.895894 0.783789 0.249996 F\n",
"nsites": 52,
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"elements": [
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"volume": 594.2647807435425,
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"formula_full": "Li24 Fe4 O12 F12",
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"updated_at": "2021-11-28T01:35:34.439000Z",
"spacegroup": 160
},
{
"id": "mp-1201269",
"created_at": "2022-09-04T14:46:31.335059Z",
"structure_string": "Ca2 Ce2 Al4 Fe2 Si6 O26\n1.0\n5.771211 0.000000 0.000000\n0.000000 8.971816 0.000000\n0.000000 4.349302 9.269905\nCa Ce Al Fe Si O\n2 2 4 2 6 26\ndirect\n0.750000 0.617613 0.148544 Ca\n0.250000 0.382387 0.851456 Ca\n0.750000 0.195750 0.436504 Ce\n0.250000 0.804250 0.563496 Ce\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.250000 0.069807 0.224816 Fe\n0.750000 0.930193 0.775184 Fe\n0.750000 0.293867 0.044312 Si\n0.250000 0.706133 0.955688 Si\n0.250000 0.413864 0.268250 Si\n0.750000 0.586136 0.731750 Si\n0.750000 0.863175 0.326671 Si\n0.250000 0.136825 0.673329 Si\n0.510085 0.201963 0.031559 O\n0.010085 0.798037 0.968441 O\n0.489915 0.798037 0.968441 O\n0.989915 0.201963 0.031559 O\n0.525568 0.944764 0.373319 O\n0.025568 0.055236 0.626681 O\n0.474432 0.055236 0.626681 O\n0.974432 0.944764 0.373319 O\n0.483443 0.464692 0.331139 O\n0.983443 0.535308 0.668861 O\n0.516557 0.535308 0.668861 O\n0.016557 0.464692 0.331139 O\n0.250000 0.933203 0.119668 O\n0.750000 0.066797 0.880332 O\n0.750000 0.899752 0.153256 O\n0.250000 0.100248 0.846744 O\n0.750000 0.660260 0.411720 O\n0.250000 0.339740 0.588280 O\n0.750000 0.323121 0.190574 O\n0.250000 0.676879 0.809426 O\n0.250000 0.217250 0.321056 O\n0.750000 0.782750 0.678944 O\n0.250000 0.516290 0.090174 O\n0.750000 0.483710 0.909826 O\n0.250000 0.650047 0.448415 O\n0.750000 0.349953 0.551585 O\n",
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],
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"formula_full": "Ca2 Ce2 Al4 Fe2 Si6 O26",
"formula_reduced": "CaCeAl2FeSi3O13",
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},
{
"id": "mp-758217",
"created_at": "2022-09-04T14:40:42.882812Z",
"structure_string": "Li6 V4 H8 O4 F20\n1.0\n6.435550 0.000000 0.000000\n0.000000 7.844526 0.000000\n0.000000 7.111686 9.507502\nLi V H O F\n6 4 8 4 20\ndirect\n0.727101 0.717046 0.776897 Li\n0.733467 0.231639 0.770689 Li\n0.277432 0.773523 0.729138 Li\n0.266533 0.231639 0.270689 Li\n0.722568 0.773523 0.229138 Li\n0.272899 0.717046 0.276897 Li\n0.018549 0.746002 0.002840 V\n0.480230 0.249581 0.002146 V\n0.981451 0.746002 0.502840 V\n0.519770 0.249581 0.502146 V\n0.073128 0.363063 0.967458 H\n0.413841 0.899497 0.955608 H\n0.924683 0.119695 0.530987 H\n0.926872 0.363063 0.467458 H\n0.588865 0.636688 0.526757 H\n0.586159 0.899497 0.455608 H\n0.075317 0.119695 0.030987 H\n0.411135 0.636688 0.026757 H\n0.165177 0.243428 0.996233 O\n0.328318 0.769376 0.985595 O\n0.834823 0.243428 0.496233 O\n0.671682 0.769376 0.485595 O\n0.773538 0.266486 0.989198 F\n0.019375 0.653452 0.885355 F\n0.734691 0.720039 0.017753 F\n0.991167 0.021673 0.843511 F\n0.936929 0.478016 0.665606 F\n0.504860 0.116212 0.901836 F\n0.983867 0.844462 0.618552 F\n0.477879 0.546829 0.822249 F\n0.226462 0.266486 0.489198 F\n0.525698 0.952322 0.681067 F\n0.980625 0.653452 0.385355 F\n0.559570 0.373354 0.604070 F\n0.008833 0.021673 0.343511 F\n0.265309 0.720039 0.517753 F\n0.063071 0.478016 0.165606 F\n0.495140 0.116212 0.401836 F\n0.016133 0.844462 0.118552 F\n0.522121 0.546829 0.322249 F\n0.474302 0.952322 0.181067 F\n0.440430 0.373354 0.104070 F\n",
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"spacegroup": 8
}
]
}