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{
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"results": [
{
"id": "mp-849451",
"created_at": "2022-09-04T14:39:20.039180Z",
"structure_string": "V6 O2 F22\n1.0\n5.268082 0.000000 0.000000\n0.008346 5.450920 0.000000\n0.004576 2.648249 14.492827\nV O F\n6 2 22\ndirect\n0.008577 0.000257 0.993729 V\n0.499825 0.166534 0.666358 V\n0.992107 0.322243 0.332244 V\n0.503639 0.498113 0.001241 V\n0.999781 0.666585 0.666337 V\n0.476347 0.793275 0.336145 V\n0.082095 0.044835 0.885331 O\n0.295709 0.541597 0.355673 O\n0.210400 0.024183 0.357927 F\n0.292435 0.193872 0.026281 F\n0.706849 0.139870 0.309707 F\n0.413354 0.208568 0.548895 F\n0.088240 0.383297 0.215282 F\n0.585933 0.125065 0.784122 F\n0.923574 0.295682 0.451137 F\n0.582347 0.458260 0.118980 F\n0.198445 0.356575 0.691215 F\n0.202636 0.697055 0.025876 F\n0.798223 0.303389 0.975647 F\n0.698243 0.476937 0.641560 F\n0.787434 0.637728 0.309264 F\n0.412514 0.542283 0.884303 F\n0.087312 0.709007 0.548932 F\n0.426908 0.894271 0.216545 F\n0.913452 0.623687 0.784111 F\n0.591994 0.802063 0.448443 F\n0.911786 0.957035 0.115842 F\n0.301503 0.856208 0.691483 F\n0.706803 0.804794 0.975502 F\n0.801534 0.976733 0.641889 F\n",
"nsites": 30,
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"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.0148998251426202,
"density_atomic": 0.07208515093177804,
"volume": 416.1744771595503,
"volume_molar": 8.354204273914057,
"formula_full": "V6 O2 F22",
"formula_reduced": "V3OF11",
"formula_anonymous": "AB3C11",
"energy": -192.51314192,
"energy_per_atom": -6.417104730666667,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.170000Z",
"spacegroup": 1
},
{
"id": "mp-1233344",
"created_at": "2022-09-04T14:39:20.097889Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.619459 0.612353 -1.092544\n-0.803706 7.745303 -2.621703\n0.008816 -0.302672 9.374442\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.168821 0.775387 0.051526 Sr\n0.831871 0.201075 0.994270 Sr\n0.205655 0.371846 0.841140 Mg\n0.844537 0.425207 0.428492 Zn\n0.025622 0.686276 0.437821 Zn\n0.592737 0.816303 0.556264 Sn\n0.421099 0.178315 0.452902 Sn\n0.364380 0.429380 0.225618 P\n0.654703 0.555929 0.762574 P\n0.775031 0.969957 0.260428 P\n0.211826 0.027298 0.774291 P\n0.900281 0.522409 0.850053 O\n0.624111 0.389248 0.207050 O\n0.653224 0.743238 0.758540 O\n0.004877 0.152846 0.748327 O\n0.450472 0.530508 0.839404 O\n0.230999 0.873560 0.619540 O\n0.783851 0.157759 0.391343 O\n0.168516 0.962929 0.901157 O\n0.258661 0.284342 0.267067 O\n0.829986 0.983219 0.111499 O\n0.208241 0.441120 0.074788 O\n0.350762 0.609172 0.359747 O\n0.617049 0.429633 0.589015 O\n0.517844 0.910819 0.245621 O\n0.963075 0.844734 0.306671 O\n0.437007 0.144158 0.819854 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
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"Mg",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.8572807904596162,
"density_atomic": 0.06618194095805989,
"volume": 407.96627613430303,
"volume_molar": 9.099371630421487,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -187.11545254,
"energy_per_atom": -6.930201945925926,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -176.12345254,
"band_gap": 2.0298,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.179000Z",
"spacegroup": 1
},
{
"id": "mp-1221826",
"created_at": "2022-09-04T14:39:20.143855Z",
"structure_string": "Mn3 Fe9 P4\n1.0\n4.415751 0.000000 0.000000\n2.204973 6.361738 0.000000\n2.205954 0.017976 6.379139\nMn Fe P\n3 9 4\ndirect\n0.161538 0.179953 0.974156 Mn\n0.316292 0.819663 0.025101 Mn\n0.865274 0.973214 0.815233 Mn\n0.657907 0.025639 0.186688 Fe\n0.627495 0.390707 0.330048 Fe\n0.349394 0.608631 0.669567 Fe\n0.041914 0.330129 0.609008 Fe\n0.981597 0.670244 0.391618 Fe\n0.585215 0.389515 0.951505 Fe\n0.925798 0.610099 0.048690 Fe\n0.464508 0.952059 0.608843 Fe\n0.025523 0.049555 0.389864 Fe\n0.199671 0.337867 0.247178 P\n0.783540 0.661609 0.752331 P\n0.550181 0.248964 0.663907 P\n0.464153 0.752151 0.336264 P\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"P"
],
"chemical_system": "Fe-Mn-P",
"density": 7.332560020973863,
"density_atomic": 0.08928480654862846,
"volume": 179.2018218831632,
"volume_molar": 6.744866223930356,
"formula_full": "Mn3 Fe9 P4",
"formula_reduced": "Mn3Fe9P4",
"formula_anonymous": "A3B4C9",
"energy": -130.70954113,
"energy_per_atom": -8.169346320625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -130.70954113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.122279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.282000Z",
"spacegroup": 1
},
{
"id": "mp-1314393",
"created_at": "2022-09-04T14:39:20.170272Z",
"structure_string": "Li6 Mn6 Co2 O16\n1.0\n1.756670 -2.631205 -5.004172\n5.273721 1.469583 -2.521729\n1.726255 -8.697534 4.890964\nLi Mn Co O\n6 6 2 16\ndirect\n0.975216 0.499542 0.988772 Li\n0.540526 0.506747 0.526817 Li\n0.743748 0.497194 0.250881 Li\n0.253084 0.507393 0.750939 Li\n0.478972 0.500068 0.012695 Li\n0.022105 0.489298 0.479839 Li\n0.253515 0.016459 0.752398 Mn\n0.011590 0.992537 0.498198 Mn\n0.248551 0.985833 0.246749 Mn\n0.744424 0.991287 0.249083 Mn\n0.492072 0.001029 0.999956 Mn\n0.754528 0.010610 0.751040 Mn\n0.995216 0.001129 0.999749 Co\n0.502707 0.000170 0.499864 Co\n0.901405 0.229185 0.374403 O\n0.344638 0.256145 0.869208 O\n0.592330 0.744045 0.129474 O\n0.158790 0.774497 0.628351 O\n0.129845 0.201593 0.119105 O\n0.665146 0.214466 0.619334 O\n0.641249 0.198766 0.115283 O\n0.174700 0.219557 0.621998 O\n0.384668 0.194251 0.361468 O\n0.897673 0.212544 0.871394 O\n0.100028 0.791193 0.128874 O\n0.610771 0.802355 0.635952 O\n0.835273 0.777955 0.380227 O\n0.344287 0.801659 0.880623 O\n0.349306 0.779849 0.373980 O\n0.853637 0.802642 0.883347 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.185109115676825,
"density_atomic": 0.10147201298765357,
"volume": 295.6480227079973,
"volume_molar": 5.934780027210787,
"formula_full": "Li6 Mn6 Co2 O16",
"formula_reduced": "Li3Mn3CoO8",
"formula_anonymous": "AB3C3D8",
"energy": -218.34210855,
"energy_per_atom": -7.278070285,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -194.06610855,
"band_gap": 0.6854,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.453000Z",
"spacegroup": 1
},
{
"id": "mp-1173284",
"created_at": "2022-09-04T14:39:20.176042Z",
"structure_string": "Sr24 Fe12 Mo12 O72\n1.0\n4.883240 -0.003274 -2.815004\n-1.622503 4.598003 -2.810554\n0.303503 0.492886 68.176647\nSr Fe Mo O\n24 12 12 72\ndirect\n0.244050 0.743147 0.957323 Sr\n0.248708 0.748924 0.874758 Sr\n0.748540 0.249228 0.958189 Sr\n0.242696 0.742632 0.790614 Sr\n0.748450 0.248164 0.874741 Sr\n0.250482 0.748594 0.708231 Sr\n0.740633 0.242447 0.790271 Sr\n0.258011 0.761599 0.626690 Sr\n0.751986 0.249657 0.708445 Sr\n0.254513 0.753881 0.542205 Sr\n0.755262 0.256959 0.626204 Sr\n0.250686 0.750065 0.458473 Sr\n0.755456 0.254879 0.542338 Sr\n0.250425 0.750077 0.375019 Sr\n0.750886 0.250191 0.458472 Sr\n0.250786 0.749405 0.291661 Sr\n0.750701 0.250162 0.375042 Sr\n0.249461 0.750132 0.208365 Sr\n0.750725 0.249511 0.291670 Sr\n0.249232 0.749657 0.124908 Sr\n0.749482 0.250180 0.208365 Sr\n0.249417 0.749359 0.041550 Sr\n0.749573 0.249934 0.124960 Sr\n0.746922 0.246791 0.041112 Sr\n0.001602 0.001996 0.916946 Fe\n0.997270 0.997986 0.832837 Fe\n0.000129 0.000573 0.666840 Fe\n0.003686 0.003974 0.583787 Fe\n0.999524 0.999390 0.750034 Fe\n0.000574 0.000120 0.416739 Fe\n0.000615 0.999272 0.333315 Fe\n0.002632 0.001969 0.500365 Fe\n0.995542 0.996316 0.165998 Fe\n0.001268 0.000982 0.250221 Fe\n0.505368 0.505448 0.084230 Fe\n0.491669 0.491329 0.998556 Fe\n0.494023 0.494530 0.915693 Mo\n0.497738 0.498845 0.832999 Mo\n0.496606 0.495989 0.749485 Mo\n0.502678 0.502872 0.667223 Mo\n0.504745 0.505484 0.584039 Mo\n0.502073 0.501293 0.500265 Mo\n0.500601 0.500352 0.416767 Mo\n0.501367 0.499964 0.333441 Mo\n0.499495 0.499324 0.249934 Mo\n0.994734 0.994885 0.082464 Mo\n0.502949 0.503813 0.167240 Mo\n0.002614 0.002252 0.000373 Mo\n0.250246 0.249550 0.957986 O\n0.215112 0.717240 0.916003 O\n0.287514 0.225473 0.916377 O\n0.246404 0.248556 0.874574 O\n0.748566 0.748050 0.958043 O\n0.711022 0.773084 0.916645 O\n0.217937 0.703011 0.832912 O\n0.776813 0.275411 0.916005 O\n0.284091 0.209048 0.833139 O\n0.247872 0.252757 0.791451 O\n0.747910 0.750276 0.874883 O\n0.713493 0.789198 0.833011 O\n0.214404 0.715116 0.750056 O\n0.776103 0.293884 0.832926 O\n0.280419 0.212475 0.749205 O\n0.250239 0.244894 0.709079 O\n0.747368 0.748930 0.790773 O\n0.710775 0.778909 0.749686 O\n0.211457 0.712131 0.666506 O\n0.781024 0.279648 0.749196 O\n0.292996 0.221171 0.667727 O\n0.261459 0.261786 0.626283 O\n0.740639 0.739085 0.707719 O\n0.714510 0.787065 0.667197 O\n0.228623 0.712889 0.584327 O\n0.794471 0.294098 0.667865 O\n0.289683 0.215137 0.583989 O\n0.253969 0.252749 0.542073 O\n0.752032 0.758489 0.625521 O\n0.722201 0.794860 0.584158 O\n0.212763 0.716002 0.500236 O\n0.782945 0.299227 0.584121 O\n0.295981 0.223526 0.500221 O\n0.250062 0.250441 0.458386 O\n0.754969 0.752234 0.542236 O\n0.708338 0.779884 0.500404 O\n0.223081 0.706143 0.416776 O\n0.790966 0.286464 0.500281 O\n0.285372 0.211366 0.416737 O\n0.249959 0.248980 0.374889 O\n0.751043 0.751357 0.458626 O\n0.715167 0.789008 0.416705 O\n0.211957 0.714293 0.333378 O\n0.777787 0.294291 0.416697 O\n0.294523 0.221475 0.333291 O\n0.250001 0.247781 0.291523 O\n0.752062 0.750358 0.375192 O\n0.706406 0.777541 0.333401 O\n0.221799 0.705358 0.249922 O\n0.789632 0.284927 0.333378 O\n0.283927 0.210452 0.249903 O\n0.248272 0.249136 0.208093 O\n0.750174 0.749505 0.291765 O\n0.714831 0.788191 0.249939 O\n0.212637 0.715400 0.166989 O\n0.778512 0.294832 0.250175 O\n0.294690 0.222242 0.166600 O\n0.248694 0.249092 0.124815 O\n0.749715 0.751659 0.208441 O\n0.703938 0.777661 0.166611 O\n0.203746 0.721102 0.083176 O\n0.790347 0.289134 0.166966 O\n0.286846 0.209952 0.082877 O\n0.250231 0.249670 0.041607 O\n0.749481 0.749822 0.124956 O\n0.707835 0.784888 0.082903 O\n0.213766 0.713553 0.000030 O\n0.794468 0.277295 0.083196 O\n0.277638 0.198360 0.999250 O\n0.746859 0.746922 0.041139 O\n0.714893 0.793687 0.999358 O\n0.787751 0.287284 0.000101 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Fe-Mo-O-Sr",
"density": 5.4616504431089306,
"density_atomic": 0.07775216043841923,
"volume": 1543.3654746486643,
"volume_molar": 7.7453034437153905,
"formula_full": "Sr24 Fe12 Mo12 O72",
"formula_reduced": "Sr2FeMoO6",
"formula_anonymous": "ABC2D6",
"energy": -932.56988153,
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"updated_at": "2021-11-28T01:34:42.177000Z",
"spacegroup": 1
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{
"id": "mp-1223620",
"created_at": "2022-09-04T14:39:20.185000Z",
"structure_string": "La12 Ge5 S28\n1.0\n-10.365284 0.000000 0.000000\n-0.000915 -11.768675 0.000000\n5.180945 5.883644 8.970108\nLa Ge S\n12 5 28\ndirect\n0.637065 0.060411 0.871403 La\n0.653731 0.578196 0.877929 La\n0.223216 0.812206 0.345761 La\n0.235762 0.306316 0.364058 La\n0.126321 0.005928 0.762879 La\n0.123691 0.528270 0.777804 La\n0.344776 0.934782 0.121345 La\n0.365699 0.454257 0.130756 La\n0.766265 0.205651 0.633433 La\n0.776139 0.701830 0.655773 La\n0.878772 0.986427 0.224209 La\n0.868381 0.505477 0.233590 La\n0.667378 0.340308 0.334764 Ge\n0.666165 0.840463 0.332207 Ge\n0.335052 0.754713 0.666587 Ge\n0.331499 0.255393 0.666731 Ge\n0.000224 0.250086 0.000263 Ge\n0.669664 0.657328 0.340757 S\n0.663512 0.149198 0.326035 S\n0.334011 0.569124 0.668513 S\n0.332641 0.067466 0.664956 S\n0.833071 0.494478 0.740911 S\n0.847685 0.021190 0.766783 S\n0.919360 0.214032 0.152670 S\n0.907702 0.707088 0.166702 S\n0.232901 0.178111 0.080557 S\n0.258711 0.669571 0.092208 S\n0.146508 0.474322 0.229976 S\n0.168109 0.006878 0.259298 S\n0.090003 0.792326 0.831632 S\n0.083844 0.286479 0.853327 S\n0.741360 0.831450 0.909187 S\n0.769906 0.317742 0.916103 S\n0.893496 0.487441 0.477580 S\n0.893009 0.989031 0.479873 S\n0.586029 0.301090 0.106742 S\n0.585385 0.803784 0.107104 S\n0.519823 0.455731 0.412525 S\n0.522657 0.956367 0.416251 S\n0.110344 0.754235 0.514008 S\n0.104126 0.261468 0.526233 S\n0.411351 0.944175 0.893827 S\n0.415112 0.444317 0.892376 S\n0.474197 0.787727 0.578674 S\n0.485348 0.295140 0.595699 S\n",
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"formula_full": "La12 Ge5 S28",
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{
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{
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{
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{
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"structure_string": "Mn7 P12 W1 O48\n1.0\n8.499528 0.000000 0.000000\n0.007056 8.516443 0.000000\n0.014682 0.008414 11.846543\nMn P W O\n7 12 1 48\ndirect\n0.032130 0.249307 0.618713 Mn\n0.465473 0.250780 0.380525 Mn\n0.964905 0.249739 0.117653 Mn\n0.534542 0.250474 0.883120 Mn\n0.464613 0.750624 0.119631 Mn\n0.033786 0.749946 0.883570 Mn\n0.967125 0.749262 0.381289 Mn\n0.755650 0.043256 0.496394 P\n0.607648 0.106562 0.145837 P\n0.891530 0.106676 0.855053 P\n0.390565 0.382763 0.646214 P\n0.107695 0.392435 0.354733 P\n0.249783 0.463604 0.000584 P\n0.749590 0.537280 0.000482 P\n0.608545 0.603638 0.349163 P\n0.902417 0.603720 0.645803 P\n0.387329 0.899086 0.861397 P\n0.107819 0.893202 0.145769 P\n0.242590 0.967956 0.496004 P\n0.532347 0.750322 0.620842 W\n0.356069 0.062072 0.422975 O\n0.139375 0.059374 0.578237 O\n0.098676 0.074593 0.158977 O\n0.398657 0.077246 0.844017 O\n0.840548 0.146945 0.582590 O\n0.656342 0.144467 0.417725 O\n0.561829 0.158612 0.026694 O\n0.938572 0.159220 0.973659 O\n0.778100 0.153017 0.176365 O\n0.721460 0.152534 0.824281 O\n0.486104 0.180215 0.227216 O\n0.013326 0.178772 0.772339 O\n0.986215 0.320347 0.271956 O\n0.513100 0.316651 0.728216 O\n0.219584 0.347148 0.676542 O\n0.277720 0.347322 0.323335 O\n0.436211 0.340117 0.526259 O\n0.061006 0.339791 0.473578 O\n0.159024 0.353166 0.081596 O\n0.341918 0.355528 0.919269 O\n0.900993 0.424143 0.659670 O\n0.601940 0.423595 0.343969 O\n0.859506 0.440616 0.076853 O\n0.641134 0.441090 0.922837 O\n0.358662 0.559947 0.077435 O\n0.140278 0.559832 0.923496 O\n0.408022 0.568663 0.656110 O\n0.099777 0.574085 0.341368 O\n0.658444 0.646120 0.081968 O\n0.840152 0.646661 0.918218 O\n0.939958 0.657960 0.526736 O\n0.562104 0.662451 0.471608 O\n0.777748 0.653625 0.324252 O\n0.725651 0.652927 0.671317 O\n0.485312 0.679965 0.272203 O\n0.015382 0.683743 0.728265 O\n0.986268 0.818990 0.227603 O\n0.506103 0.824172 0.772173 O\n0.277886 0.847485 0.176616 O\n0.222046 0.847207 0.825734 O\n0.439698 0.840138 0.975000 O\n0.061545 0.841512 0.026800 O\n0.344849 0.857545 0.575980 O\n0.158241 0.852901 0.417836 O\n0.899451 0.925201 0.842367 O\n0.599468 0.925520 0.159127 O\n0.861604 0.941222 0.422674 O\n0.647866 0.934913 0.573187 O\n",
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]
}