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{
"id": "mp-1100646",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.463537 10.496724 0.000000\n-1.463537 10.496724 0.000000\n0.000000 3.019933 9.418477\nLi Mn Co O\n9 2 5 16\ndirect\n0.437030 0.437030 0.813877 Li\n0.306859 0.306859 0.428627 Li\n0.193033 0.193033 0.073757 Li\n0.808564 0.808564 0.947279 Li\n0.686553 0.686553 0.555374 Li\n0.564693 0.564693 0.192818 Li\n0.066631 0.066631 0.679222 Li\n0.936817 0.936817 0.309596 Li\n0.749926 0.749926 0.251018 Li\n0.999660 0.999660 0.000826 Mn\n0.874867 0.874867 0.624881 Mn\n0.628540 0.628540 0.876176 Co\n0.506036 0.506036 0.494791 Co\n0.365000 0.365000 0.129792 Co\n0.246353 0.246353 0.751063 Co\n0.135161 0.135161 0.367516 Co\n0.528153 0.528153 0.861569 O\n0.403586 0.403586 0.488450 O\n0.287757 0.287757 0.089330 O\n0.911751 0.911751 0.980794 O\n0.784709 0.784709 0.606304 O\n0.653424 0.653424 0.228208 O\n0.155005 0.155005 0.728665 O\n0.027554 0.027554 0.353639 O\n0.346487 0.346487 0.761978 O\n0.212759 0.212759 0.409380 O\n0.090173 0.090173 0.017430 O\n0.719404 0.719404 0.898989 O\n0.588965 0.588965 0.526968 O\n0.473258 0.473258 0.135518 O\n0.962529 0.962529 0.646932 O\n0.848763 0.848763 0.269233 O\n",
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],
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 8
},
{
"id": "mp-1187107",
"created_at": "2022-09-04T14:42:17.311727Z",
"structure_string": "Sr3 Ca1\n1.0\n0.000000 4.627973 4.627973\n4.627973 0.000000 4.627973\n4.627973 4.627973 0.000000\nSr Ca\n3 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n",
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"density": 2.5374670177061702,
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"volume": 198.2450925460348,
"volume_molar": 29.84649630728621,
"formula_full": "Sr3 Ca1",
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"updated_at": "2021-11-28T01:35:42.711000Z",
"spacegroup": 225
},
{
"id": "mp-759295",
"created_at": "2022-09-04T14:42:16.798226Z",
"structure_string": "Fe12 O12 F12\n1.0\n3.097563 0.000000 0.000000\n0.000000 9.482157 0.000000\n0.000000 0.008123 14.253784\nFe O F\n12 12 12\ndirect\n0.000000 0.989285 0.994234 Fe\n0.000000 0.997155 0.333872 Fe\n0.000000 0.983197 0.663555 Fe\n0.500000 0.749889 0.146238 Fe\n0.500000 0.742834 0.516291 Fe\n0.500000 0.771453 0.831179 Fe\n0.000000 0.483321 0.329774 Fe\n0.000000 0.492921 0.001566 Fe\n0.000000 0.494531 0.659447 Fe\n0.500000 0.271860 0.161545 Fe\n0.500000 0.275342 0.500606 Fe\n0.500000 0.246068 0.850898 Fe\n0.500000 0.909175 0.596344 O\n0.500000 0.899138 0.937143 O\n0.000000 0.853247 0.104535 O\n0.000000 0.848555 0.765528 O\n0.000000 0.649345 0.567940 O\n0.500000 0.594272 0.060145 O\n0.500000 0.402899 0.268552 O\n0.500000 0.408438 0.933869 O\n0.500000 0.399261 0.607934 O\n0.000000 0.343759 0.099471 O\n0.000000 0.349820 0.435541 O\n0.000000 0.150780 0.901655 O\n0.500000 0.896979 0.270901 F\n0.000000 0.841254 0.434425 F\n0.000000 0.656378 0.233528 F\n0.000000 0.652963 0.892454 F\n0.500000 0.604338 0.396840 F\n0.500000 0.594413 0.736038 F\n0.000000 0.346781 0.770340 F\n0.000000 0.149795 0.232647 F\n0.000000 0.154549 0.564116 F\n0.500000 0.096581 0.070318 F\n0.500000 0.094998 0.401930 F\n0.500000 0.104424 0.728597 F\n",
"nsites": 36,
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"volume": 418.6561382920597,
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"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
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"energy": -256.82116113,
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"updated_at": "2021-11-28T01:35:45.294000Z",
"spacegroup": 6
},
{
"id": "mp-1232054",
"created_at": "2022-09-04T14:42:17.250493Z",
"structure_string": "La4 Mg2 Se8\n1.0\n0.000000 6.076240 6.076240\n6.076240 0.000000 6.076240\n6.076240 6.076240 0.000000\nLa Mg Se\n4 2 8\ndirect\n0.125000 0.625000 0.125000 La\n0.125000 0.125000 0.625000 La\n0.625000 0.125000 0.125000 La\n0.125000 0.125000 0.125000 La\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.876821 0.876821 0.876821 Se\n0.369536 0.876821 0.876821 Se\n0.876821 0.369536 0.876821 Se\n0.876821 0.876821 0.369536 Se\n0.373179 0.373179 0.880464 Se\n0.373179 0.880464 0.373179 Se\n0.880464 0.373179 0.373179 Se\n0.373179 0.373179 0.373179 Se\n",
"nsites": 14,
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"elements": [
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"Mg",
"Se"
],
"chemical_system": "La-Mg-Se",
"density": 4.574059931283325,
"density_atomic": 0.0312027794930951,
"volume": 448.67797764933334,
"volume_molar": 19.300013837974422,
"formula_full": "La4 Mg2 Se8",
"formula_reduced": "La2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -78.76472167,
"energy_per_atom": -5.626051547857143,
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"total_magnetization": 2.5e-06,
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"updated_at": "2021-11-28T01:35:32.312000Z",
"spacegroup": 227
},
{
"id": "mp-1016837",
"created_at": "2022-09-04T14:42:17.595972Z",
"structure_string": "Sn1 Hg1 O3\n1.0\n4.081489 0.000000 0.000000\n0.000000 4.081489 0.000000\n0.000000 0.000000 4.081489\nSn Hg O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Hg-O-Sn",
"density": 8.970404073787693,
"density_atomic": 0.07353838927756169,
"volume": 67.99169860966235,
"volume_molar": 8.18911159077766,
"formula_full": "Sn1 Hg1 O3",
"formula_reduced": "SnHgO3",
"formula_anonymous": "ABC3",
"energy": -25.06148937,
"energy_per_atom": -5.012297874,
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"updated_at": "2021-11-28T01:35:40.009000Z",
"spacegroup": 221
},
{
"id": "mp-777866",
"created_at": "2022-09-04T14:42:17.605589Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n9.831481 0.000000 0.000000\n0.391473 9.831334 0.000000\n0.422355 0.728493 9.830249\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.981163 0.001990 0.048541 Li\n0.140150 0.052720 0.739336 Li\n0.729361 0.132810 0.069449 Li\n0.645166 0.230698 0.550619 Li\n0.950833 0.276714 0.851271 Li\n0.433124 0.366385 0.767121 Li\n0.765861 0.445625 0.356288 Li\n0.452901 0.500129 0.515017 Li\n0.544808 0.645108 0.235246 Li\n0.341920 0.764807 0.473261 Li\n0.030167 0.724571 0.163300 Li\n0.268374 0.853732 0.951297 Li\n0.029223 0.253694 0.471355 Mn\n0.973554 0.738893 0.527178 Mn\n0.753281 0.759111 0.742049 Mn\n0.530500 0.972667 0.760940 Mn\n0.474679 0.028847 0.259126 V\n0.249292 0.245313 0.251584 V\n0.243521 0.465526 0.023958 V\n0.748474 0.536740 0.961426 V\n0.854071 0.056023 0.674326 P\n0.332329 0.147718 0.954611 P\n0.358304 0.172583 0.552428 P\n0.948272 0.325404 0.142725 P\n0.546745 0.354706 0.167646 P\n0.834759 0.447958 0.645620 P\n0.175083 0.545657 0.339569 P\n0.452271 0.648390 0.817410 P\n0.048803 0.678635 0.847725 P\n0.654598 0.824498 0.450572 P\n0.671663 0.852107 0.050468 P\n0.150982 0.948240 0.325761 P\n0.411763 0.033082 0.618675 O\n0.223357 0.056453 0.908857 O\n0.119047 0.107417 0.333036 O\n0.334817 0.119996 0.115344 O\n0.700860 0.094371 0.693516 O\n0.475017 0.113838 0.891725 O\n0.945856 0.099928 0.783571 O\n0.898351 0.122642 0.530627 O\n0.382188 0.168979 0.392209 O\n0.205226 0.183640 0.590567 O\n0.582397 0.198936 0.193380 O\n0.904792 0.210611 0.057740 O\n0.109587 0.324601 0.120225 O\n0.444494 0.289934 0.591719 O\n0.305083 0.303338 0.914561 O\n0.908114 0.311410 0.295821 O\n0.385305 0.377138 0.164641 O\n0.166331 0.383489 0.376820 O\n0.609976 0.399190 0.026896 O\n0.975390 0.376145 0.614999 O\n0.725363 0.404584 0.553808 O\n0.591448 0.441567 0.279486 O\n0.803782 0.415232 0.800926 O\n0.890506 0.466330 0.086043 O\n0.104612 0.534060 0.897266 O\n0.190376 0.578630 0.181823 O\n0.297438 0.590572 0.411546 O\n0.416868 0.564262 0.700901 O\n0.035958 0.612257 0.377780 O\n0.389577 0.595543 0.956159 O\n0.847274 0.607009 0.616810 O\n0.615592 0.631297 0.826361 O\n0.689497 0.693722 0.082898 O\n0.086329 0.707346 0.695364 O\n0.558743 0.716314 0.409759 O\n0.885371 0.675273 0.870071 O\n0.091838 0.786037 0.940130 O\n0.806622 0.797317 0.415692 O\n0.410150 0.802951 0.801413 O\n0.627608 0.830997 0.611936 O\n0.102256 0.874436 0.463203 O\n0.085670 0.903453 0.200454 O\n0.535661 0.893240 0.124034 O\n0.308907 0.919697 0.324276 O\n0.655694 0.883407 0.890760 O\n0.791034 0.934676 0.085858 O\n0.877061 0.897280 0.669089 O\n0.609850 0.969377 0.390744 O\n",
"nsites": 80,
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"elements": [
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"V",
"P",
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],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8774387572924427,
"density_atomic": 0.08419650677663154,
"volume": 950.1581842609619,
"volume_molar": 7.152482912356911,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -605.94137255,
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"spacegroup": 1
},
{
"id": "mp-644486",
"created_at": "2022-09-04T14:42:17.257812Z",
"structure_string": "K2 Al2 H8\n1.0\n-2.700077 2.700077 6.303571\n2.700077 -2.700077 6.303571\n2.700077 2.700077 -6.303571\nK Al H\n2 2 8\ndirect\n0.750000 0.250000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.553438 0.726942 0.634438 H\n0.092505 0.919001 0.365562 H\n0.669001 0.803438 0.326496 H\n0.476942 0.342505 0.673504 H\n0.196562 0.523058 0.865562 H\n0.657495 0.330999 0.134438 H\n0.080999 0.446562 0.173504 H\n0.273058 0.907495 0.826496 H\n",
"nsites": 12,
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],
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"density": 1.2666890713621197,
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"volume": 183.8226146087827,
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"formula_full": "K2 Al2 H8",
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{
"id": "mp-1038173",
"created_at": "2022-09-04T14:42:17.004577Z",
"structure_string": "Mg30 Ti1 Mn1 O32\n1.0\n8.561100 0.000000 0.000000\n0.000000 8.561100 0.000000\n0.000000 0.000000 8.524104\nMg Ti Mn O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.250972 0.249597 Mg\n0.000000 0.250972 0.750403 Mg\n0.000000 0.749028 0.249597 Mg\n0.000000 0.749028 0.750403 Mg\n0.500000 0.249849 0.249656 Mg\n0.500000 0.249849 0.750344 Mg\n0.500000 0.750151 0.249656 Mg\n0.500000 0.750151 0.750344 Mg\n0.250972 0.000000 0.249597 Mg\n0.250972 0.000000 0.750403 Mg\n0.249849 0.500000 0.249656 Mg\n0.249849 0.500000 0.750344 Mg\n0.749028 0.000000 0.249597 Mg\n0.749028 0.000000 0.750403 Mg\n0.750151 0.500000 0.249656 Mg\n0.750151 0.500000 0.750344 Mg\n0.250686 0.250686 0.000000 Mg\n0.251721 0.251721 0.500000 Mg\n0.250686 0.749314 0.000000 Mg\n0.251721 0.748279 0.500000 Mg\n0.749314 0.250686 0.000000 Mg\n0.748279 0.251721 0.500000 Mg\n0.749314 0.749314 0.000000 Mg\n0.748279 0.748279 0.500000 Mg\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Mn\n0.258188 0.000000 0.000000 O\n0.253725 0.000000 0.500000 O\n0.251091 0.500000 0.000000 O\n0.250483 0.500000 0.500000 O\n0.741812 0.000000 0.000000 O\n0.746275 0.000000 0.500000 O\n0.748909 0.500000 0.000000 O\n0.749517 0.500000 0.500000 O\n0.249543 0.249543 0.250288 O\n0.249543 0.249543 0.749712 O\n0.249543 0.750457 0.250288 O\n0.249543 0.750457 0.749712 O\n0.750457 0.249543 0.250288 O\n0.750457 0.249543 0.749712 O\n0.750457 0.750457 0.250288 O\n0.750457 0.750457 0.749712 O\n0.000000 0.000000 0.248318 O\n0.000000 0.000000 0.751682 O\n0.000000 0.500000 0.250786 O\n0.000000 0.500000 0.749214 O\n0.500000 0.000000 0.250786 O\n0.500000 0.000000 0.749214 O\n0.500000 0.500000 0.250356 O\n0.500000 0.500000 0.749644 O\n0.000000 0.258188 0.000000 O\n0.000000 0.253725 0.500000 O\n0.000000 0.741812 0.000000 O\n0.000000 0.746275 0.500000 O\n0.500000 0.251091 0.000000 O\n0.500000 0.250483 0.500000 O\n0.500000 0.748909 0.000000 O\n0.500000 0.749517 0.500000 O\n",
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"volume": 624.7523230950937,
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"formula_full": "Mg30 Ti1 Mn1 O32",
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{
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{
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{
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}