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{
"id": "mp-625888",
"created_at": "2022-09-04T14:39:05.383260Z",
"structure_string": "Ba2 H8 O12\n1.0\n3.084265 5.297226 0.000000\n-3.084265 5.297226 0.000000\n0.000000 2.195038 8.550046\nBa H O\n2 8 12\ndirect\n0.137545 0.862455 0.750000 Ba\n0.862455 0.137545 0.250000 Ba\n0.732579 0.598074 0.624389 H\n0.401926 0.267421 0.875611 H\n0.267421 0.401926 0.375611 H\n0.598074 0.732579 0.124389 H\n0.414143 0.332654 0.515507 H\n0.667346 0.585857 0.984493 H\n0.585857 0.667346 0.484493 H\n0.332654 0.414143 0.015507 H\n0.804812 0.930007 0.557278 O\n0.069993 0.195188 0.942722 O\n0.195188 0.069993 0.442722 O\n0.930007 0.804812 0.057278 O\n0.650600 0.979430 0.694262 O\n0.020570 0.349400 0.805738 O\n0.349400 0.020570 0.305738 O\n0.979430 0.650600 0.194262 O\n0.617788 0.561521 0.585738 O\n0.438479 0.382212 0.914262 O\n0.382212 0.438479 0.414262 O\n0.561521 0.617788 0.085738 O\n",
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{
"id": "mp-772239",
"created_at": "2022-09-04T14:39:05.387247Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n4.919187 8.489973 0.000000\n-4.919187 8.489973 0.000000\n0.000000 0.144253 14.035886\nLi V P O\n12 6 16 58\ndirect\n0.344296 0.896146 0.937803 Li\n0.333158 0.764933 0.438837 Li\n0.765508 0.904792 0.442746 Li\n0.904792 0.765508 0.942746 Li\n0.764933 0.333158 0.938837 Li\n0.086531 0.682780 0.562237 Li\n0.896146 0.344296 0.437803 Li\n0.336582 0.323971 0.392004 Li\n0.323971 0.336582 0.892004 Li\n0.682780 0.086531 0.062237 Li\n0.050544 0.980223 0.002803 Li\n0.980223 0.050544 0.502803 Li\n0.998101 0.560550 0.752112 V\n0.002110 0.432674 0.242635 V\n0.434555 0.566258 0.250474 V\n0.566258 0.434555 0.750474 V\n0.432674 0.002110 0.742635 V\n0.560550 0.998101 0.252112 V\n0.313814 0.913277 0.156535 P\n0.311739 0.772361 0.656005 P\n0.775914 0.914333 0.656961 P\n0.664141 0.669565 0.870593 P\n0.669565 0.664141 0.370593 P\n0.914333 0.775914 0.156961 P\n0.090149 0.680067 0.341222 P\n0.772361 0.311739 0.156005 P\n0.219298 0.692336 0.841138 P\n0.913277 0.313814 0.656535 P\n0.088385 0.213966 0.838671 P\n0.332758 0.337391 0.632041 P\n0.337391 0.332758 0.132041 P\n0.213966 0.088385 0.338671 P\n0.692336 0.219298 0.341138 P\n0.680067 0.090149 0.841222 P\n0.205688 0.990228 0.419036 O\n0.334298 0.914389 0.662871 O\n0.211967 0.799508 0.918626 O\n0.339981 0.745485 0.173936 O\n0.470134 0.911149 0.170282 O\n0.516969 0.816209 0.826039 O\n0.620941 0.911925 0.668145 O\n0.764901 0.997269 0.928409 O\n0.746785 0.919999 0.164383 O\n0.517646 0.668597 0.335635 O\n0.469568 0.619819 0.672509 O\n0.669660 0.815612 0.327674 O\n0.662230 0.678737 0.976402 O\n0.678737 0.662230 0.476402 O\n0.815612 0.669660 0.827674 O\n0.619819 0.469568 0.172509 O\n0.668597 0.517646 0.835635 O\n0.919999 0.746785 0.664383 O\n0.006915 0.789146 0.249606 O\n0.997269 0.764901 0.428409 O\n0.990608 0.790576 0.067002 O\n0.911925 0.620941 0.168145 O\n0.816209 0.516969 0.326039 O\n0.081804 0.657413 0.847027 O\n0.911149 0.470134 0.670282 O\n0.745485 0.339981 0.673936 O\n0.194737 0.783972 0.740957 O\n0.233289 0.768086 0.564671 O\n0.799508 0.211967 0.418626 O\n0.257689 0.657866 0.345249 O\n0.105766 0.516473 0.328148 O\n0.914389 0.334298 0.162871 O\n0.184471 0.487221 0.673087 O\n0.099790 0.367829 0.831734 O\n0.990228 0.205688 0.919036 O\n0.979724 0.235558 0.561884 O\n0.017579 0.195349 0.739835 O\n0.076501 0.257507 0.341329 O\n0.331511 0.477623 0.176918 O\n0.372760 0.530806 0.834697 O\n0.188404 0.328429 0.172723 O\n0.343392 0.327140 0.025397 O\n0.327140 0.343392 0.525397 O\n0.328429 0.188404 0.672723 O\n0.530806 0.372760 0.334697 O\n0.477623 0.331511 0.676918 O\n0.257507 0.076501 0.841329 O\n0.195349 0.017579 0.239835 O\n0.235558 0.979724 0.061884 O\n0.367829 0.099790 0.331734 O\n0.487221 0.184471 0.173087 O\n0.516473 0.105766 0.828148 O\n0.657866 0.257689 0.845249 O\n0.768086 0.233289 0.064671 O\n0.783972 0.194737 0.240957 O\n0.657413 0.081804 0.347027 O\n0.790576 0.990608 0.567002 O\n0.789146 0.006915 0.749606 O\n",
"nsites": 92,
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"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5671685449672244,
"density_atomic": 0.07847265708330481,
"volume": 1172.3828836627115,
"volume_molar": 7.674189945686471,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -693.5216923300001,
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"updated_at": "2021-11-28T01:34:28.939000Z",
"spacegroup": 9
},
{
"id": "mp-1099572",
"created_at": "2022-09-04T14:39:05.394087Z",
"structure_string": "Mn1 In1 F3\n1.0\n-0.006733 -4.307643 -0.057628\n-4.308850 0.003931 -0.025375\n0.017780 0.036710 -4.309507\nMn In F\n1 1 3\ndirect\n0.488249 0.498562 0.495029 Mn\n0.994926 0.996346 0.990508 In\n0.482817 0.999331 0.499761 F\n0.987352 0.505279 0.508084 F\n0.486656 0.500476 0.996621 F\n",
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"density": 4.706623724504216,
"density_atomic": 0.06250009648924544,
"volume": 79.9998764939565,
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"formula_full": "Mn1 In1 F3",
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"formula_anonymous": "ABC3",
"energy": -30.17671163,
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"updated_at": "2021-11-28T01:34:29.702000Z",
"spacegroup": 160
},
{
"id": "mp-1328322",
"created_at": "2022-09-04T14:39:05.399010Z",
"structure_string": "Li4 Ti8 P12 O48\n1.0\n8.367690 0.000000 0.000000\n-4.160652 7.941459 0.000000\n-0.069299 -4.400582 13.813654\nLi Ti P O\n4 8 12 48\ndirect\n0.073004 0.758932 0.371704 Li\n0.737058 0.972276 0.160381 Li\n0.262942 0.027724 0.839619 Li\n0.926996 0.241068 0.628296 Li\n0.149393 0.362981 0.071672 Ti\n0.347645 0.880993 0.171433 Ti\n0.145491 0.858815 0.573120 Ti\n0.639541 0.612225 0.326185 Ti\n0.360459 0.387775 0.673815 Ti\n0.652355 0.119007 0.828567 Ti\n0.854509 0.141185 0.426880 Ti\n0.850607 0.637019 0.928328 Ti\n0.031356 0.017238 0.232730 P\n0.035904 0.516512 0.731326 P\n0.465092 0.871497 0.374238 P\n0.540267 0.627660 0.124253 P\n0.248367 0.768058 0.981535 P\n0.246131 0.265028 0.484155 P\n0.753869 0.734972 0.515845 P\n0.751633 0.231942 0.018465 P\n0.459733 0.372340 0.875747 P\n0.534908 0.128503 0.625762 P\n0.968644 0.982762 0.767270 P\n0.964096 0.483488 0.268674 P\n0.167864 0.949875 0.244878 O\n0.221605 0.817322 0.080616 O\n0.155462 0.646627 0.263882 O\n0.260648 0.825582 0.439467 O\n0.002589 0.110360 0.312783 O\n0.998187 0.603190 0.813459 O\n0.120551 0.145502 0.133090 O\n0.117438 0.644053 0.632776 O\n0.488494 0.927389 0.266493 O\n0.529047 0.796639 0.113186 O\n0.100785 0.279063 0.444633 O\n0.116547 0.796029 0.935913 O\n0.379950 0.976478 0.601893 O\n0.377301 0.481385 0.101541 O\n0.486276 0.709799 0.389182 O\n0.180742 0.458311 0.737588 O\n0.207870 0.312236 0.584049 O\n0.523956 0.571009 0.228945 O\n0.208033 0.078823 0.497563 O\n0.201924 0.579886 0.995945 O\n0.736857 0.670189 0.052307 O\n0.165307 0.134777 0.762350 O\n0.456642 0.391662 0.414283 O\n0.460642 0.893515 0.911582 O\n0.539358 0.106485 0.088418 O\n0.543358 0.608338 0.585717 O\n0.834693 0.865223 0.237650 O\n0.263143 0.329811 0.947693 O\n0.798076 0.420114 0.004055 O\n0.791967 0.921177 0.502437 O\n0.476044 0.428991 0.771055 O\n0.792130 0.687764 0.415951 O\n0.819258 0.541689 0.262412 O\n0.513724 0.290201 0.610818 O\n0.620050 0.023522 0.398107 O\n0.622699 0.518615 0.898459 O\n0.899215 0.720937 0.555367 O\n0.883453 0.203971 0.064087 O\n0.470953 0.203361 0.886814 O\n0.511506 0.072611 0.733507 O\n0.882562 0.355947 0.367224 O\n0.879449 0.854498 0.866910 O\n0.997411 0.889640 0.687217 O\n0.001813 0.396810 0.186542 O\n0.739352 0.174418 0.560533 O\n0.844538 0.353373 0.736118 O\n0.778395 0.182678 0.919384 O\n0.832136 0.050125 0.755122 O\n",
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"formula_full": "Li4 Ti8 P12 O48",
"formula_reduced": "LiTi2(PO4)3",
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"energy": -473.93797733,
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{
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"created_at": "2022-09-04T14:39:05.401532Z",
"structure_string": "Cs1 Rb2 Mo1 F6\n1.0\n6.882826 0.000000 0.000000\n3.441413 5.960702 0.000000\n3.441413 1.986901 5.619804\nCs Rb Mo F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Mo\n0.213348 0.786652 0.213348 F\n0.786652 0.786652 0.213348 F\n0.786652 0.213348 0.786652 F\n0.786652 0.213348 0.213348 F\n0.213348 0.786652 0.786652 F\n0.213348 0.213348 0.786652 F\n",
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"formula_full": "Cs1 Rb2 Mo1 F6",
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{
"id": "mp-8335",
"created_at": "2022-09-04T14:39:05.403546Z",
"structure_string": "Ba2 Zr1 O4\n1.0\n-2.124531 2.124531 6.811477\n2.124531 -2.124531 6.811477\n2.124531 2.124531 -6.811477\nBa Zr O\n2 1 4\ndirect\n0.647008 0.647008 0.000000 Ba\n0.352992 0.352992 0.000000 Ba\n0.000000 0.000000 0.000000 Zr\n0.842544 0.842544 0.000000 O\n0.157456 0.157456 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
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"elements": [
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"formula_full": "Ba2 Zr1 O4",
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{
"id": "mp-778532",
"created_at": "2022-09-04T14:39:05.404998Z",
"structure_string": "Li12 Fe6 F24\n1.0\n5.248308 -7.188491 0.000000\n5.248308 7.188491 0.000000\n-4.597607 0.000000 7.621099\nLi Fe F\n12 6 24\ndirect\n0.081407 0.702894 0.951131 Li\n0.297106 0.048869 0.918593 Li\n0.361339 0.634771 0.769552 Li\n0.048869 0.918593 0.297106 Li\n0.365229 0.230448 0.638661 Li\n0.230448 0.638661 0.365229 Li\n0.769552 0.361339 0.634771 Li\n0.634771 0.769552 0.361339 Li\n0.951131 0.081407 0.702894 Li\n0.638661 0.365229 0.230448 Li\n0.702894 0.951131 0.081407 Li\n0.918593 0.297106 0.048869 Li\n0.290983 0.445269 0.994117 Fe\n0.005883 0.709017 0.554731 Fe\n0.554731 0.005883 0.709017 Fe\n0.445269 0.994117 0.290983 Fe\n0.994117 0.290983 0.445269 Fe\n0.709017 0.554731 0.005883 Fe\n0.180135 0.190373 0.889775 F\n0.260694 0.629900 0.931235 F\n0.110225 0.819865 0.809627 F\n0.068765 0.739306 0.370100 F\n0.178848 0.549485 0.535414 F\n0.532355 0.859150 0.848103 F\n0.140850 0.151897 0.467645 F\n0.370100 0.068765 0.739306 F\n0.450515 0.464586 0.821152 F\n0.464586 0.821152 0.450515 F\n0.809627 0.110225 0.819865 F\n0.151897 0.467645 0.140850 F\n0.848103 0.532355 0.859150 F\n0.190373 0.889775 0.180135 F\n0.535414 0.178848 0.549485 F\n0.549485 0.535414 0.178848 F\n0.629900 0.931235 0.260694 F\n0.859150 0.848103 0.532355 F\n0.467645 0.140850 0.151897 F\n0.821152 0.450515 0.464586 F\n0.931235 0.260694 0.629900 F\n0.889775 0.180135 0.190373 F\n0.739306 0.370100 0.068765 F\n0.819865 0.809627 0.110225 F\n",
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{
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