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{
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"results": [
{
"id": "mp-1234624",
"created_at": "2022-09-04T14:46:59.739080Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.679328 -0.039809 -0.020411\n4.341880 -7.608855 -0.009969\n4.336054 -2.561141 -7.144766\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.627152 0.126130 0.124346 Mg\n0.072045 0.642688 0.643202 Ti\n0.452945 0.849330 0.847937 Ti\n0.905600 0.365546 0.365152 Ti\n0.024822 0.990968 0.990350 Fe\n0.497577 0.501239 0.502015 Fe\n0.268276 0.238871 0.243709 Co\n0.265708 0.246393 0.542446 P\n0.262564 0.945114 0.244989 P\n0.264902 0.544087 0.946992 P\n0.765137 0.453285 0.035381 P\n0.766366 0.034421 0.747131 P\n0.763486 0.746760 0.453580 P\n0.087127 0.111101 0.303471 O\n0.088700 0.495166 0.113525 O\n0.089085 0.306110 0.492536 O\n0.250056 0.083637 0.732780 O\n0.437604 0.192933 0.375742 O\n0.277842 0.406249 0.562783 O\n0.246789 0.932284 0.082901 O\n0.274230 0.754201 0.406500 O\n0.586898 0.605029 0.986435 O\n0.276219 0.563629 0.754885 O\n0.804050 0.259322 0.041680 O\n0.587128 0.986708 0.823057 O\n0.436442 0.993842 0.189509 O\n0.250305 0.734953 0.931190 O\n0.730571 0.444414 0.234113 O\n0.437230 0.378041 0.996706 O\n0.731598 0.233669 0.592897 O\n0.806547 0.040225 0.896769 O\n0.725770 0.592257 0.446813 O\n0.585828 0.823589 0.603648 O\n0.803394 0.895912 0.258819 O\n0.937296 0.659168 0.514458 O\n0.939125 0.513269 0.889084 O\n0.939207 0.888036 0.661040 O\n",
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"elements": [
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"Ti",
"Fe",
"Co",
"P",
"O"
],
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"density": 3.2097110098845643,
"density_atomic": 0.0787339093341307,
"volume": 469.9372902084606,
"volume_molar": 7.648725702725188,
"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -299.95369787,
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"band_gap": 0.1628000000000007,
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"updated_at": "2021-11-28T01:37:48.928000Z",
"spacegroup": 1
},
{
"id": "mp-744554",
"created_at": "2022-09-04T14:46:55.644614Z",
"structure_string": "K4 Fe2 P4 H6 O16 F4\n1.0\n7.199479 0.000000 0.000000\n0.433919 8.490863 0.000000\n0.383403 1.480565 8.482215\nK Fe P H O F\n4 2 4 6 16 4\ndirect\n0.168692 0.677827 0.585388 K\n0.693017 0.283634 0.912641 K\n0.417138 0.651730 0.074904 K\n0.926028 0.348803 0.539689 K\n0.271292 0.161800 0.278508 Fe\n0.961515 0.750891 0.094344 Fe\n0.555789 0.841867 0.419209 P\n0.983042 0.947322 0.763059 P\n0.816680 0.110611 0.257129 P\n0.405226 0.001665 0.700541 P\n0.232296 0.347003 0.977325 H\n0.552526 0.573066 0.528512 H\n0.101623 0.651595 0.980568 H\n0.417078 0.168783 0.666887 H\n0.752695 0.543804 0.209709 H\n0.022233 0.539931 0.906544 H\n0.114966 0.429810 0.231664 O\n0.619109 0.578812 0.628952 O\n0.965438 0.950451 0.949333 O\n0.143207 0.073586 0.687143 O\n0.220802 0.391905 0.862231 O\n0.356154 0.856018 0.819321 O\n0.227006 0.376570 0.356456 O\n0.006007 0.101550 0.331657 O\n0.793020 0.080618 0.702203 O\n0.687202 0.743933 0.571768 O\n0.735731 0.929676 0.345193 O\n0.764507 0.609253 0.105154 O\n0.421815 0.958734 0.517194 O\n0.628604 0.975714 0.772180 O\n0.475548 0.694219 0.376410 O\n0.024249 0.447537 0.845124 O\n0.427397 0.960178 0.247030 F\n0.061895 0.749118 0.289177 F\n0.685891 0.219585 0.370766 F\n0.416783 0.272399 0.096085 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"K",
"Fe",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-Fe-H-K-O-P",
"density": 2.3378447557184656,
"density_atomic": 0.06942890590969246,
"volume": 518.5160205005377,
"volume_molar": 8.673823504914678,
"formula_full": "K4 Fe2 P4 H6 O16 F4",
"formula_reduced": "K2FeP2H3(O4F)2",
"formula_anonymous": "AB2C2D2E3F8",
"energy": -207.81319427,
"energy_per_atom": -5.772588729722222,
"energy_above_hull": null,
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"total_magnetization": 8.0001248,
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"updated_at": "2021-11-28T01:37:50.894000Z",
"spacegroup": 1
},
{
"id": "mp-1224478",
"created_at": "2022-09-04T14:47:05.562101Z",
"structure_string": "K4 Ga2 P4 H6 O16 F4\n1.0\n8.393291 0.000000 0.000000\n0.000000 4.796191 0.000000\n0.000000 0.683282 10.987277\nK Ga P H O F\n4 2 4 6 16 4\ndirect\n0.598565 0.490920 0.579391 K\n0.098565 0.509080 0.420609 K\n0.398386 0.501352 0.915712 K\n0.898386 0.498648 0.084288 K\n0.003659 0.499278 0.749790 Ga\n0.503659 0.500722 0.250210 Ga\n0.767514 0.984669 0.835852 P\n0.267514 0.015331 0.164148 P\n0.242364 0.014251 0.667096 P\n0.742364 0.985749 0.332904 P\n0.660259 0.952422 0.022933 H\n0.160259 0.047578 0.977067 H\n0.340628 0.043615 0.478255 H\n0.840628 0.956385 0.521745 H\n0.516211 0.978563 0.753200 H\n0.016211 0.021437 0.246800 H\n0.813408 0.246518 0.758371 O\n0.313408 0.753482 0.241629 O\n0.191206 0.751128 0.743797 O\n0.691206 0.248872 0.256203 O\n0.712099 0.094507 0.964186 O\n0.212099 0.905493 0.035814 O\n0.287285 0.902755 0.536081 O\n0.787285 0.097245 0.463919 O\n0.895853 0.762630 0.859082 O\n0.395853 0.237370 0.140918 O\n0.112163 0.236340 0.644855 O\n0.612163 0.763660 0.355145 O\n0.618749 0.841671 0.779296 O\n0.118749 0.158329 0.220704 O\n0.393938 0.140469 0.720945 O\n0.893938 0.859531 0.279055 O\n0.907922 0.679449 0.604349 F\n0.407922 0.320551 0.395651 F\n0.090792 0.315594 0.898542 F\n0.590792 0.684406 0.101458 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"K",
"Ga",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-Ga-H-K-O-P",
"density": 2.844889037052947,
"density_atomic": 0.0813923666609562,
"volume": 442.3019194165925,
"volume_molar": 7.398901158735825,
"formula_full": "K4 Ga2 P4 H6 O16 F4",
"formula_reduced": "K2GaP2H3(O4F)2",
"formula_anonymous": "AB2C2D2E3F8",
"energy": -226.02621166,
"energy_per_atom": -6.278505879444444,
"energy_above_hull": null,
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"energy_uncorrected": -213.18621166,
"band_gap": 4.9272,
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"is_magnetic": false,
"total_magnetization": 1.4e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.426000Z",
"spacegroup": 4
},
{
"id": "mp-772418",
"created_at": "2022-09-04T14:47:09.806807Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.682271 0.000000 0.000000\n0.000000 8.633841 0.000000\n0.000000 0.417738 9.988660\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.998089 0.248053 0.876322 Na\n0.498089 0.751947 0.123678 Na\n0.255243 0.084285 0.619396 Li\n0.250395 0.090719 0.124094 Li\n0.029531 0.265548 0.367521 Li\n0.467932 0.266670 0.365656 Li\n0.475224 0.269676 0.864926 Li\n0.529531 0.734452 0.632479 Li\n0.967932 0.733330 0.634344 Li\n0.975224 0.730324 0.135074 Li\n0.755243 0.915715 0.380604 Li\n0.750395 0.909281 0.875906 Li\n0.746198 0.350772 0.632762 Mn\n0.747790 0.353906 0.142797 Mn\n0.246198 0.649228 0.367238 Mn\n0.247790 0.646094 0.857203 Mn\n0.249968 0.406240 0.602120 P\n0.248956 0.408369 0.108940 P\n0.749968 0.593760 0.397880 P\n0.748956 0.591631 0.891060 P\n0.749935 0.037850 0.613696 C\n0.758658 0.043015 0.111904 C\n0.249935 0.962150 0.386304 C\n0.258658 0.956985 0.888096 C\n0.248509 0.108180 0.415321 O\n0.281526 0.098977 0.923050 O\n0.755849 0.079132 0.736644 O\n0.751897 0.078507 0.236929 O\n0.745126 0.141607 0.515545 O\n0.741278 0.151874 0.018541 O\n0.062276 0.313734 0.648502 O\n0.429570 0.307423 0.656015 O\n0.067073 0.303228 0.150566 O\n0.432446 0.318100 0.168010 O\n0.254845 0.416874 0.445204 O\n0.755174 0.424013 0.350255 O\n0.267285 0.421987 0.953008 O\n0.729226 0.425582 0.839644 O\n0.255174 0.575987 0.649745 O\n0.754845 0.583126 0.554796 O\n0.229226 0.574418 0.160356 O\n0.767285 0.578013 0.046992 O\n0.562276 0.686266 0.351498 O\n0.929570 0.692577 0.343985 O\n0.567073 0.696772 0.849434 O\n0.932446 0.681900 0.831990 O\n0.245126 0.858393 0.484455 O\n0.241278 0.848126 0.981459 O\n0.255849 0.920868 0.263356 O\n0.251897 0.921493 0.763071 O\n0.748509 0.891820 0.584679 O\n0.781526 0.901023 0.076950 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7519823878225464,
"density_atomic": 0.09023353715738283,
"volume": 576.2824071642348,
"volume_molar": 6.673949564335874,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.42231655,
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"updated_at": "2021-11-28T01:37:54.152000Z",
"spacegroup": 4
},
{
"id": "mp-1333943",
"created_at": "2022-09-04T14:46:55.582387Z",
"structure_string": "Li4 Ti4 Mn2 Cr4 P12 O48\n1.0\n8.622354 0.000000 0.000000\n4.311209 7.491567 0.000000\n4.251484 2.512136 14.094894\nLi Ti Mn Cr P O\n4 4 2 4 12 48\ndirect\n0.991331 0.987681 0.001587 Li\n0.510482 0.761211 0.750795 Li\n0.256364 0.429214 0.929435 Li\n0.640536 0.522504 0.625547 Li\n0.141035 0.788223 0.071722 Ti\n0.356146 0.958915 0.680177 Ti\n0.647441 0.030197 0.321133 Ti\n0.848925 0.210048 0.927823 Ti\n0.013040 0.503453 0.493596 Mn\n0.494954 0.250130 0.251243 Mn\n0.357837 0.466363 0.179625 Cr\n0.140558 0.283321 0.570401 Cr\n0.859098 0.715748 0.428182 Cr\n0.643856 0.538585 0.822076 Cr\n0.750407 0.725079 0.229739 P\n0.044208 0.165556 0.374795 P\n0.453732 0.231249 0.021584 P\n0.537989 0.268830 0.479722 P\n0.960355 0.336327 0.125103 P\n0.750242 0.234564 0.725845 P\n0.249721 0.769589 0.271134 P\n0.041671 0.665486 0.875458 P\n0.458561 0.725590 0.522420 P\n0.539068 0.768621 0.980896 P\n0.958356 0.834301 0.625563 P\n0.249364 0.269246 0.769262 P\n0.307454 0.629980 0.254948 O\n0.509292 0.637874 0.061000 O\n0.913183 0.807864 0.133712 O\n0.119754 0.342458 0.152478 O\n0.803799 0.681484 0.310653 O\n0.584836 0.542687 0.221232 O\n0.055199 0.278886 0.455732 O\n0.235994 0.266505 0.292678 O\n0.380720 0.308820 0.495601 O\n0.445244 0.297414 0.118083 O\n0.727852 0.441036 0.479852 O\n0.000704 0.528525 0.098175 O\n0.008241 0.979816 0.403994 O\n0.303316 0.124446 0.749501 O\n0.266655 0.053332 0.031955 O\n0.564964 0.204883 0.382149 O\n0.624184 0.201142 0.995937 O\n0.495971 0.128673 0.561321 O\n0.764049 0.233079 0.205395 O\n0.916505 0.310739 0.630755 O\n0.122430 0.846725 0.653387 O\n0.807735 0.199119 0.810008 O\n0.951816 0.237660 0.037824 O\n0.586275 0.048318 0.720545 O\n0.414203 0.956965 0.279363 O\n0.062764 0.773531 0.958309 O\n0.190859 0.809759 0.190108 O\n0.879939 0.151928 0.344225 O\n0.085441 0.691372 0.368252 O\n0.233518 0.766726 0.792566 O\n0.508261 0.866177 0.437649 O\n0.374820 0.805170 0.002984 O\n0.436780 0.798438 0.616496 O\n0.731991 0.946775 0.966335 O\n0.691767 0.869175 0.250965 O\n0.991337 0.018807 0.597134 O\n0.010228 0.475781 0.903202 O\n0.265328 0.557929 0.527049 O\n0.537304 0.689135 0.887436 O\n0.614546 0.682566 0.510563 O\n0.761130 0.725034 0.704537 O\n0.934910 0.713441 0.545993 O\n0.418052 0.453001 0.776821 O\n0.197485 0.316148 0.688494 O\n0.878931 0.654446 0.849697 O\n0.093924 0.203573 0.868445 O\n0.478133 0.363886 0.943105 O\n0.693895 0.377241 0.739991 O\n",
"nsites": 74,
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"elements": [
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"Ti",
"Mn",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-O-P-Ti",
"density": 3.0581358862752013,
"density_atomic": 0.08127769680484846,
"volume": 910.4588701335551,
"volume_molar": 7.409339827209228,
"formula_full": "Li4 Ti4 Mn2 Cr4 P12 O48",
"formula_reduced": "Li2Ti2MnCr2(PO4)6",
"formula_anonymous": "AB2C2D2E6F24",
"energy": -341.51448942,
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"updated_at": "2021-11-28T01:37:50.702000Z",
"spacegroup": 1
},
{
"id": "mp-1212425",
"created_at": "2022-09-04T14:47:01.336788Z",
"structure_string": "K4 P8 Pt2 W2 Cl2 O20\n1.0\n8.387092 -0.573139 -0.253035\n-3.697983 6.903994 -4.657026\n1.457820 1.026012 10.661755\nK P Pt W Cl O\n4 8 2 2 2 20\ndirect\n0.226735 0.090318 0.855385 K\n0.773265 0.909682 0.144615 K\n0.118747 0.719361 0.955781 K\n0.881253 0.280639 0.044219 K\n0.217693 0.318787 0.623464 P\n0.782307 0.681213 0.376536 P\n0.242292 0.124063 0.323368 P\n0.757708 0.875937 0.676632 P\n0.704116 0.300871 0.394171 P\n0.295884 0.699129 0.605829 P\n0.301424 0.480413 0.288331 P\n0.698576 0.519587 0.711669 P\n0.507656 0.403208 0.355660 Pt\n0.492344 0.596792 0.644340 Pt\n0.213853 0.795031 0.406538 W\n0.786147 0.204969 0.593462 W\n0.515015 0.240311 0.096144 Cl\n0.484985 0.759689 0.903856 Cl\n0.169002 0.323101 0.156395 O\n0.830998 0.676899 0.843605 O\n0.291028 0.990426 0.348349 O\n0.708972 0.009574 0.651651 O\n0.046633 0.351604 0.686235 O\n0.953367 0.648396 0.313765 O\n0.124276 0.189832 0.452068 O\n0.875724 0.810168 0.547932 O\n0.243808 0.195914 0.666109 O\n0.756192 0.804086 0.333891 O\n0.363809 0.672794 0.283321 O\n0.636191 0.327206 0.716679 O\n0.118068 0.008900 0.184648 O\n0.881932 0.991100 0.815352 O\n0.183222 0.549236 0.433441 O\n0.816778 0.450764 0.566559 O\n0.645241 0.115887 0.410213 O\n0.354759 0.884113 0.589787 O\n0.168687 0.712436 0.712851 O\n0.831313 0.287564 0.287149 O\n",
"nsites": 38,
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"elements": [
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"P",
"Pt",
"W",
"Cl",
"O"
],
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"volume_molar": 10.178028644954175,
"formula_full": "K4 P8 Pt2 W2 Cl2 O20",
"formula_reduced": "K2P4PtWClO10",
"formula_anonymous": "ABCD2E4F10",
"energy": -267.18906121000003,
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"updated_at": "2021-11-28T01:37:49.333000Z",
"spacegroup": 2
},
{
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