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"results": [
{
"id": "mp-1174630",
"created_at": "2022-09-04T14:46:57.477506Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.976648 0.000000 0.000000\n0.884677 6.555779 0.000000\n1.595339 0.403575 7.608728\nLi Mn Co O\n8 2 4 14\ndirect\n0.792712 0.434636 0.922433 Li\n0.928948 0.143002 0.637542 Li\n0.647411 0.714581 0.221282 Li\n0.493467 0.993843 0.499871 Li\n0.346986 0.294291 0.779750 Li\n0.219099 0.566580 0.067903 Li\n0.076553 0.851519 0.370700 Li\n0.145469 0.712767 0.711901 Li\n0.000312 0.998942 0.999251 Mn\n0.572616 0.855631 0.854022 Mn\n0.282759 0.432456 0.431998 Co\n0.430114 0.139499 0.140416 Co\n0.710908 0.577978 0.578075 Co\n0.854350 0.286308 0.287487 Co\n0.678406 0.123334 0.908214 O\n0.796253 0.860313 0.626495 O\n0.540868 0.398360 0.180513 O\n0.411034 0.700559 0.465854 O\n0.249677 0.996248 0.774286 O\n0.113800 0.262088 0.041057 O\n0.976994 0.559577 0.324868 O\n0.879831 0.742735 0.965430 O\n0.021057 0.432261 0.667338 O\n0.751371 0.009202 0.230044 O\n0.597314 0.293613 0.525173 O\n0.477228 0.595077 0.826676 O\n0.321079 0.877051 0.092514 O\n0.183385 0.147549 0.368906 O\n",
"nsites": 28,
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"Mn",
"Co",
"O"
],
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"density": 4.1816250419117,
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"volume": 248.2408718320483,
"volume_molar": 5.339076687706121,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.70208497,
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"updated_at": "2021-11-28T01:37:46.994000Z",
"spacegroup": 1
},
{
"id": "mp-1176707",
"created_at": "2022-09-04T14:46:57.478242Z",
"structure_string": "Li6 Fe6 F18\n1.0\n7.021042 0.000000 0.000000\n-0.011871 7.236581 0.000000\n-1.763197 -0.613542 7.650465\nLi Fe F\n6 6 18\ndirect\n0.266091 0.453650 0.081950 Li\n0.593527 0.241610 0.330702 Li\n0.073774 0.245122 0.336517 Li\n0.926226 0.754878 0.663483 Li\n0.406473 0.758390 0.669298 Li\n0.733909 0.546350 0.918050 Li\n0.761052 0.039928 0.037375 Fe\n0.238948 0.960072 0.962625 Fe\n0.562812 0.739624 0.264088 Fe\n0.075275 0.745562 0.273578 Fe\n0.924725 0.254438 0.726422 Fe\n0.437188 0.260376 0.735912 Fe\n0.778143 0.751717 0.083166 F\n0.268324 0.708977 0.076870 F\n0.501250 0.004250 0.174948 F\n0.519580 0.464628 0.230990 F\n0.819080 0.188414 0.269627 F\n0.099866 0.470531 0.243410 F\n0.093968 0.006880 0.176617 F\n0.850364 0.769830 0.420881 F\n0.365796 0.778248 0.429503 F\n0.634204 0.221752 0.570497 F\n0.149636 0.230170 0.579119 F\n0.906032 0.993120 0.823383 F\n0.900134 0.529469 0.756590 F\n0.180920 0.811586 0.730373 F\n0.480420 0.535372 0.769010 F\n0.498750 0.995750 0.825052 F\n0.731676 0.291023 0.923130 F\n0.221857 0.248283 0.916834 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
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],
"chemical_system": "F-Fe-Li",
"density": 3.070196774366624,
"density_atomic": 0.07717887139504737,
"volume": 388.7074202788242,
"volume_molar": 7.802835997918526,
"formula_full": "Li6 Fe6 F18",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -179.15244547,
"energy_per_atom": -5.971748182333333,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -157.30044547,
"band_gap": 3.4609,
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"is_magnetic": true,
"total_magnetization": 24.0001098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.890000Z",
"spacegroup": 2
},
{
"id": "mp-1208579",
"created_at": "2022-09-04T14:46:57.486495Z",
"structure_string": "Ta2 N2 Cl12\n1.0\n3.230659 6.179467 0.000000\n-3.230659 6.179467 0.000000\n0.000000 2.624645 12.195075\nTa N Cl\n2 2 12\ndirect\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Ta\n0.880790 0.119210 0.750000 N\n0.119210 0.880790 0.250000 N\n0.464151 0.700230 0.602810 Cl\n0.535849 0.299770 0.397190 Cl\n0.299770 0.535849 0.897190 Cl\n0.700230 0.464151 0.102810 Cl\n0.370743 0.200123 0.658130 Cl\n0.629257 0.799877 0.341870 Cl\n0.799877 0.629257 0.841870 Cl\n0.200123 0.370743 0.158130 Cl\n0.795540 0.892231 0.040473 Cl\n0.204460 0.107769 0.959527 Cl\n0.107769 0.204460 0.459527 Cl\n0.892231 0.795540 0.540473 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"N",
"Cl"
],
"chemical_system": "Cl-N-Ta",
"density": 2.7805709827693166,
"density_atomic": 0.03285968334136197,
"volume": 486.9188736173875,
"volume_molar": 18.326837472653487,
"formula_full": "Ta2 N2 Cl12",
"formula_reduced": "TaNCl6",
"formula_anonymous": "ABC6",
"energy": -73.81445928,
"energy_per_atom": -4.613403705,
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"energy_uncorrected": -66.44645928,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.998567,
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"updated_at": "2021-11-28T01:37:50.996000Z",
"spacegroup": 15
},
{
"id": "mp-1228737",
"created_at": "2022-09-04T14:46:57.510574Z",
"structure_string": "Ca28 Mn2 P18 O72 F6\n1.0\n4.730256 -8.193043 0.000000\n4.730256 8.193043 0.000000\n0.000000 0.000000 20.718678\nCa Mn P O F\n28 2 18 72 6\ndirect\n0.000000 0.000000 0.830987 Ca\n0.000000 0.000000 0.498671 Ca\n0.000000 0.000000 0.166169 Ca\n0.333333 0.666667 0.998496 Ca\n0.333333 0.666667 0.664971 Ca\n0.333333 0.666667 0.331639 Ca\n0.333333 0.666667 0.832147 Ca\n0.333333 0.666667 0.498865 Ca\n0.333333 0.666667 0.165714 Ca\n0.000000 0.000000 0.999012 Ca\n0.913834 0.576381 0.915176 Ca\n0.913739 0.576716 0.582058 Ca\n0.913733 0.576669 0.248800 Ca\n0.662546 0.086166 0.915176 Ca\n0.662978 0.086261 0.582058 Ca\n0.662935 0.086267 0.248800 Ca\n0.423619 0.337454 0.915176 Ca\n0.423284 0.337022 0.582058 Ca\n0.423331 0.337065 0.248800 Ca\n0.419436 0.090211 0.748248 Ca\n0.419239 0.090110 0.415000 Ca\n0.419296 0.090127 0.081995 Ca\n0.670775 0.580564 0.748248 Ca\n0.670870 0.580761 0.415000 Ca\n0.670831 0.580704 0.081995 Ca\n0.909789 0.329225 0.748248 Ca\n0.909890 0.329130 0.415000 Ca\n0.909873 0.329169 0.081995 Ca\n0.000000 0.000000 0.666312 Mn\n0.000000 0.000000 0.333160 Mn\n0.695902 0.731254 0.914840 P\n0.697385 0.731799 0.582382 P\n0.697311 0.731744 0.249107 P\n0.035352 0.304098 0.914840 P\n0.034415 0.302615 0.582382 P\n0.034433 0.302689 0.249107 P\n0.268746 0.964648 0.914840 P\n0.268201 0.965585 0.582382 P\n0.268256 0.965567 0.249107 P\n0.639230 0.935303 0.747368 P\n0.639316 0.935297 0.414041 P\n0.637587 0.935350 0.081589 P\n0.296073 0.360770 0.747368 P\n0.295982 0.360684 0.414041 P\n0.297763 0.362413 0.081589 P\n0.064697 0.703927 0.747368 P\n0.064703 0.704018 0.414041 P\n0.064650 0.702237 0.081589 P\n0.754490 0.679268 0.853967 O\n0.755469 0.681354 0.520855 O\n0.755449 0.681297 0.187619 O\n0.924778 0.245510 0.853967 O\n0.925885 0.244531 0.520855 O\n0.925848 0.244551 0.187619 O\n0.320732 0.075222 0.853967 O\n0.318646 0.074115 0.520855 O\n0.318703 0.074152 0.187619 O\n0.578721 0.987084 0.687151 O\n0.578720 0.987146 0.353868 O\n0.578825 0.987404 0.020805 O\n0.408363 0.421279 0.687151 O\n0.408426 0.421280 0.353868 O\n0.408580 0.421175 0.020805 O\n0.012916 0.591637 0.687151 O\n0.012854 0.591574 0.353868 O\n0.012596 0.591420 0.020805 O\n0.588866 0.998586 0.807323 O\n0.589039 0.998481 0.474103 O\n0.585191 0.997651 0.141256 O\n0.409721 0.411134 0.807323 O\n0.409442 0.410961 0.474103 O\n0.412460 0.414809 0.141256 O\n0.001414 0.590279 0.807323 O\n0.001519 0.590558 0.474103 O\n0.002349 0.587540 0.141256 O\n0.748279 0.668787 0.974420 O\n0.746252 0.664489 0.641202 O\n0.746243 0.664470 0.307924 O\n0.920509 0.251721 0.974420 O\n0.918238 0.253748 0.641202 O\n0.918228 0.253757 0.307924 O\n0.331213 0.079491 0.974420 O\n0.335511 0.081762 0.641202 O\n0.335530 0.081772 0.307924 O\n0.508607 0.659885 0.914260 O\n0.510264 0.662541 0.580954 O\n0.510296 0.662717 0.247705 O\n0.151277 0.491393 0.914260 O\n0.152277 0.489736 0.580954 O\n0.152420 0.489704 0.247705 O\n0.340115 0.848723 0.914260 O\n0.337459 0.847723 0.580954 O\n0.337283 0.847580 0.247705 O\n0.827230 0.005646 0.745267 O\n0.827287 0.005653 0.412001 O\n0.824733 0.006500 0.081074 O\n0.178416 0.172770 0.745267 O\n0.178366 0.172713 0.412001 O\n0.181767 0.175267 0.081074 O\n0.994354 0.821584 0.745267 O\n0.994347 0.821634 0.412001 O\n0.993500 0.818233 0.081074 O\n0.788478 0.921530 0.916528 O\n0.793049 0.922599 0.586042 O\n0.792989 0.922571 0.252779 O\n0.133052 0.211522 0.916528 O\n0.129551 0.206951 0.586042 O\n0.129583 0.207011 0.252779 O\n0.078470 0.866948 0.916528 O\n0.077401 0.870449 0.586042 O\n0.077429 0.870417 0.252779 O\n0.545504 0.745011 0.749821 O\n0.545481 0.745001 0.416464 O\n0.544844 0.745023 0.083251 O\n0.199506 0.454496 0.749821 O\n0.199520 0.454519 0.416464 O\n0.200179 0.455156 0.083251 O\n0.254989 0.800494 0.749821 O\n0.254999 0.800480 0.416464 O\n0.254977 0.799821 0.083251 O\n0.666667 0.333333 0.914603 F\n0.666667 0.333333 0.581077 F\n0.666667 0.333333 0.247712 F\n0.666667 0.333333 0.747986 F\n0.666667 0.333333 0.414681 F\n0.666667 0.333333 0.081272 F\n",
"nsites": 126,
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"elements": [
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"Mn",
"P",
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"F"
],
"chemical_system": "Ca-F-Mn-O-P",
"density": 3.15947154121775,
"density_atomic": 0.07846005877721587,
"volume": 1605.9126384007925,
"volume_molar": 7.675422187867106,
"formula_full": "Ca28 Mn2 P18 O72 F6",
"formula_reduced": "Ca14MnP9(O12F)3",
"formula_anonymous": "AB3C9D14E36",
"energy": -963.11469428,
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"updated_at": "2021-11-28T01:37:52.500000Z",
"spacegroup": 143
},
{
"id": "mp-1187307",
"created_at": "2022-09-04T14:46:56.088898Z",
"structure_string": "Tb3 V1\n1.0\n0.000000 3.803924 3.803924\n3.803924 0.000000 3.803924\n3.803924 3.803924 0.000000\nTb V\n3 1\ndirect\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.750000 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 V\n",
"nsites": 4,
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"density": 7.960221362723756,
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"volume": 110.08432655013453,
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"formula_full": "Tb3 V1",
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"energy": -21.65715686,
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{
"id": "mp-698712",
"created_at": "2022-09-04T14:46:57.479736Z",
"structure_string": "Sr5 La3 Mn8 O20 F4\n1.0\n5.628558 0.000000 0.000000\n0.018228 5.689500 0.000000\n0.018118 0.030595 15.559215\nSr La Mn O F\n5 3 8 20 4\ndirect\n0.009458 0.497822 0.876896 Sr\n0.005579 0.498924 0.376544 Sr\n0.498827 0.999814 0.620842 Sr\n0.486678 0.998437 0.125511 Sr\n0.500265 0.993272 0.878445 Sr\n0.528251 0.000320 0.381879 La\n0.975369 0.500672 0.616707 La\n0.000050 0.502853 0.123057 La\n0.010668 0.985174 0.998452 Mn\n0.501189 0.499988 0.750822 Mn\n0.509653 0.487922 0.248869 Mn\n0.487344 0.510510 0.998459 Mn\n0.497985 0.501541 0.499722 Mn\n0.003041 0.998044 0.750829 Mn\n0.003669 0.001746 0.500104 Mn\n0.988000 0.013353 0.249159 Mn\n0.990402 0.926566 0.625877 O\n0.010846 0.925361 0.126183 O\n0.233235 0.267283 0.518900 O\n0.234456 0.264844 0.232166 O\n0.226662 0.266758 0.017473 O\n0.257514 0.755718 0.987424 O\n0.250795 0.749694 0.762580 O\n0.268566 0.767947 0.482907 O\n0.493571 0.434374 0.874699 O\n0.496594 0.426631 0.374254 O\n0.497351 0.555997 0.125721 O\n0.525283 0.560570 0.625667 O\n0.763515 0.260759 0.732072 O\n0.742090 0.244213 0.512321 O\n0.748495 0.251234 0.229652 O\n0.761827 0.732346 0.988326 O\n0.758870 0.745569 0.484266 O\n0.747406 0.754390 0.266995 O\n0.000607 0.057260 0.875250 O\n0.990728 0.057662 0.374274 O\n0.247404 0.255083 0.723135 F\n0.259794 0.761073 0.270208 F\n0.738061 0.237287 0.019993 F\n0.749903 0.750989 0.773361 F\n",
"nsites": 40,
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"formula_full": "Sr5 La3 Mn8 O20 F4",
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"spacegroup": 1
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{
"id": "mp-1218433",
"created_at": "2022-09-04T14:46:57.485256Z",
"structure_string": "Sr3 Pr1 Mn4 O12\n1.0\n-3.884383 3.884383 3.884383\n3.884383 -3.884383 3.884383\n3.884383 3.884383 -3.884383\nSr Pr Mn O\n3 1 4 12\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.490361 0.245181 0.245181 O\n0.000000 0.754819 0.245181 O\n0.000000 0.245181 0.754819 O\n0.509639 0.754819 0.754819 O\n0.754819 0.509639 0.754819 O\n0.245181 0.000000 0.754819 O\n0.245181 0.490361 0.245181 O\n0.754819 0.000000 0.245181 O\n0.754819 0.754819 0.509639 O\n0.245181 0.245181 0.490361 O\n0.245181 0.754819 0.000000 O\n0.754819 0.245181 0.000000 O\n",
"nsites": 20,
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"elements": [
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"volume": 234.43698400888167,
"volume_molar": 7.059062585256773,
"formula_full": "Sr3 Pr1 Mn4 O12",
"formula_reduced": "Sr3PrMn4O12",
"formula_anonymous": "AB3C4D12",
"energy": -157.79167162,
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{
"id": "mp-1028570",
"created_at": "2022-09-04T14:46:57.516630Z",
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