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{
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"results": [
{
"id": "mp-1041239",
"created_at": "2022-09-04T14:39:17.682058Z",
"structure_string": "Ba4 Mg4 Ti4 F28\n1.0\n10.017364 0.000000 0.000000\n0.000000 5.712900 0.000000\n0.000000 0.508461 9.671250\nBa Mg Ti F\n4 4 4 28\ndirect\n0.318449 0.732300 0.499170 Ba\n0.818449 0.267700 0.000830 Ba\n0.681551 0.267700 0.500830 Ba\n0.181551 0.732300 0.999170 Ba\n0.395112 0.306817 0.809503 Mg\n0.895112 0.693183 0.690497 Mg\n0.104888 0.306817 0.309503 Mg\n0.604888 0.693183 0.190497 Mg\n0.610328 0.805899 0.811743 Ti\n0.389672 0.194101 0.188257 Ti\n0.889672 0.805899 0.311743 Ti\n0.110328 0.194101 0.688257 Ti\n0.449159 0.879383 0.125210 F\n0.054055 0.625533 0.371885 F\n0.715265 0.521500 0.749178 F\n0.284735 0.478500 0.250822 F\n0.456189 0.109015 0.367790 F\n0.810299 0.741740 0.497351 F\n0.783660 0.972599 0.750398 F\n0.956189 0.890985 0.132210 F\n0.445945 0.625533 0.871885 F\n0.215265 0.478500 0.750822 F\n0.050841 0.879383 0.625210 F\n0.550841 0.120617 0.874790 F\n0.283660 0.027401 0.749602 F\n0.958743 0.612130 0.874863 F\n0.543811 0.890985 0.632210 F\n0.043811 0.109015 0.867790 F\n0.216340 0.027401 0.249602 F\n0.949159 0.120617 0.374790 F\n0.458743 0.387870 0.625137 F\n0.945945 0.374467 0.628115 F\n0.041257 0.387870 0.125137 F\n0.716340 0.972599 0.250398 F\n0.541257 0.612130 0.374863 F\n0.310299 0.258260 0.002649 F\n0.189701 0.258260 0.502649 F\n0.689701 0.741740 0.997351 F\n0.554055 0.374467 0.128115 F\n0.784735 0.521500 0.249178 F\n",
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"elements": [
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"formula_full": "Ba4 Mg4 Ti4 F28",
"formula_reduced": "BaMgTiF7",
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"updated_at": "2021-11-28T01:34:32.305000Z",
"spacegroup": 14
},
{
"id": "mp-1041234",
"created_at": "2022-09-04T14:39:43.789933Z",
"structure_string": "Ca2 Ho2 Ni4 O12\n1.0\n5.275921 -0.000058 -0.000005\n-0.000060 5.481352 -0.000273\n-0.000006 -0.000362 7.436436\nCa Ho Ni O\n2 2 4 12\ndirect\n0.487277 0.441422 0.749743 Ca\n0.987499 0.058620 0.250212 Ca\n0.018693 0.932956 0.749841 Ho\n0.518624 0.567101 0.250113 Ho\n0.000832 0.495183 0.000324 Ni\n0.000842 0.495084 0.499702 Ni\n0.500912 0.004807 0.500334 Ni\n0.500896 0.004846 0.999642 Ni\n0.102463 0.476682 0.249988 O\n0.195330 0.198264 0.951048 O\n0.195335 0.198223 0.548925 O\n0.292105 0.712066 0.953376 O\n0.292025 0.711992 0.546483 O\n0.414907 0.968017 0.249956 O\n0.602578 0.023331 0.750034 O\n0.695364 0.301637 0.451122 O\n0.695348 0.301682 0.048944 O\n0.792060 0.788004 0.046742 O\n0.792079 0.787970 0.453425 O\n0.914829 0.532111 0.750048 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-Ho-Ni-O",
"density": 6.461169687500461,
"density_atomic": 0.09299919211034553,
"volume": 215.0556316260207,
"volume_molar": 6.475476424413022,
"formula_full": "Ca2 Ho2 Ni4 O12",
"formula_reduced": "CaHo(NiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -138.59614971000002,
"energy_per_atom": -6.929807485500001,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:45.168000Z",
"spacegroup": 31
},
{
"id": "mp-1041233",
"created_at": "2022-09-04T14:48:30.134060Z",
"structure_string": "Zn2 Sn6 P6 O26\n1.0\n6.600138 0.000000 0.000000\n0.000000 8.255306 0.000000\n0.000000 0.896869 11.035220\nZn Sn P O\n2 6 6 26\ndirect\n0.750000 0.411341 0.128508 Zn\n0.250000 0.588659 0.871492 Zn\n0.250000 0.655459 0.222626 Sn\n0.750000 0.344541 0.777374 Sn\n0.250000 0.214310 0.444794 Sn\n0.500000 0.000000 0.000000 Sn\n0.750000 0.785690 0.555206 Sn\n0.000000 0.000000 0.000000 Sn\n0.250000 0.788579 0.502457 P\n0.750000 0.211421 0.497543 P\n0.250000 0.275201 0.763461 P\n0.750000 0.724799 0.236539 P\n0.750000 0.653470 0.875566 P\n0.250000 0.346530 0.124434 P\n0.750000 0.599108 0.741843 O\n0.566999 0.241943 0.410217 O\n0.250000 0.211623 0.637342 O\n0.546190 0.740768 0.895683 O\n0.750000 0.341455 0.592822 O\n0.750000 0.135809 0.873800 O\n0.250000 0.658545 0.407178 O\n0.046190 0.259232 0.104317 O\n0.250000 0.958932 0.433044 O\n0.750000 0.041068 0.566956 O\n0.070416 0.397247 0.783967 O\n0.250000 0.864191 0.126200 O\n0.570416 0.602753 0.216033 O\n0.750000 0.481416 0.951860 O\n0.750000 0.788377 0.362658 O\n0.453810 0.259232 0.104317 O\n0.933001 0.241943 0.410217 O\n0.433001 0.758057 0.589783 O\n0.429584 0.397247 0.783967 O\n0.250000 0.400892 0.258157 O\n0.750000 0.869663 0.141194 O\n0.250000 0.130337 0.858806 O\n0.929584 0.602753 0.216033 O\n0.953810 0.740768 0.895683 O\n0.066999 0.758057 0.589783 O\n0.250000 0.518584 0.048140 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn-Zn",
"density": 3.990443767018707,
"density_atomic": 0.06652621323571971,
"volume": 601.2667496685791,
"volume_molar": 9.052282502029668,
"formula_full": "Zn2 Sn6 P6 O26",
"formula_reduced": "ZnSn3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -275.92534385000005,
"energy_per_atom": -6.898133596250001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:46.913000Z",
"spacegroup": 11
},
{
"id": "mp-1041232",
"created_at": "2022-09-04T14:44:15.120352Z",
"structure_string": "Ba4 Mg4 Ag4 F28\n1.0\n10.189117 0.000000 0.000000\n0.000000 5.761878 0.000000\n0.000000 0.540236 9.894905\nBa Mg Ag F\n4 4 4 28\ndirect\n0.323823 0.727879 0.497897 Ba\n0.823823 0.272121 0.002103 Ba\n0.676177 0.272121 0.502103 Ba\n0.176177 0.727879 0.997897 Ba\n0.394278 0.307172 0.808088 Mg\n0.894278 0.692828 0.691912 Mg\n0.105722 0.307172 0.308088 Mg\n0.605722 0.692828 0.191912 Mg\n0.610545 0.807354 0.815038 Ag\n0.389455 0.192646 0.184962 Ag\n0.889455 0.807354 0.315038 Ag\n0.110545 0.192646 0.684962 Ag\n0.448383 0.863075 0.122082 F\n0.060916 0.623853 0.375347 F\n0.720690 0.516183 0.749763 F\n0.279310 0.483817 0.250237 F\n0.459924 0.101139 0.377883 F\n0.802671 0.739848 0.509286 F\n0.788245 0.977510 0.749267 F\n0.959924 0.898861 0.122117 F\n0.439084 0.623853 0.875347 F\n0.220690 0.483817 0.750237 F\n0.051617 0.863075 0.622082 F\n0.551617 0.136925 0.877918 F\n0.288245 0.022490 0.750733 F\n0.961293 0.605458 0.869247 F\n0.540076 0.898861 0.622117 F\n0.040076 0.101139 0.877883 F\n0.211755 0.022490 0.250733 F\n0.948383 0.136925 0.377918 F\n0.461293 0.394542 0.630753 F\n0.939084 0.376147 0.624653 F\n0.038707 0.394542 0.130753 F\n0.711755 0.977510 0.249267 F\n0.538707 0.605458 0.369247 F\n0.302671 0.260152 0.990714 F\n0.197329 0.260152 0.490714 F\n0.697329 0.739848 0.009286 F\n0.560916 0.376147 0.124653 F\n0.779310 0.516183 0.249763 F\n",
"nsites": 40,
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"elements": [
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"Mg",
"Ag",
"F"
],
"chemical_system": "Ag-Ba-F-Mg",
"density": 4.602045328489441,
"density_atomic": 0.06885694570347435,
"volume": 580.914526361016,
"volume_molar": 8.745872618186922,
"formula_full": "Ba4 Mg4 Ag4 F28",
"formula_reduced": "BaMgAgF7",
"formula_anonymous": "ABCD7",
"energy": -195.63244128,
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"updated_at": "2021-11-28T01:36:32.530000Z",
"spacegroup": 14
},
{
"id": "mp-1041231",
"created_at": "2022-09-04T14:44:15.791798Z",
"structure_string": "Sn6 P6 O26\n1.0\n6.622414 0.000000 0.000000\n0.000000 7.750463 0.000000\n0.000000 1.359744 10.969207\nSn P O\n6 6 26\ndirect\n0.250000 0.637379 0.202481 Sn\n0.750000 0.362621 0.797519 Sn\n0.250000 0.218126 0.450711 Sn\n0.500000 0.000000 0.000000 Sn\n0.750000 0.781874 0.549289 Sn\n0.000000 0.000000 0.000000 Sn\n0.250000 0.781389 0.479464 P\n0.750000 0.218611 0.520536 P\n0.250000 0.251312 0.771880 P\n0.750000 0.748688 0.228120 P\n0.750000 0.691536 0.880670 P\n0.250000 0.308464 0.119330 P\n0.750000 0.651705 0.742762 O\n0.566100 0.249438 0.434494 O\n0.250000 0.177221 0.651249 O\n0.555340 0.790017 0.907635 O\n0.750000 0.356300 0.613496 O\n0.750000 0.125344 0.908745 O\n0.250000 0.643700 0.386504 O\n0.055340 0.209983 0.092365 O\n0.250000 0.964244 0.403267 O\n0.750000 0.035756 0.596733 O\n0.062351 0.357021 0.797251 O\n0.250000 0.874656 0.091255 O\n0.562351 0.642979 0.202749 O\n0.750000 0.501898 0.946291 O\n0.750000 0.822779 0.348751 O\n0.444660 0.209983 0.092365 O\n0.933900 0.249438 0.434494 O\n0.433900 0.750562 0.565506 O\n0.437649 0.357021 0.797251 O\n0.250000 0.348295 0.257238 O\n0.750000 0.916182 0.121498 O\n0.250000 0.083818 0.878502 O\n0.937649 0.642979 0.202749 O\n0.944660 0.790017 0.907635 O\n0.066100 0.750562 0.565506 O\n0.250000 0.498102 0.053709 O\n",
"nsites": 38,
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"elements": [
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"chemical_system": "O-P-Sn",
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"volume": 563.0140160818521,
"volume_molar": 8.922499091310044,
"formula_full": "Sn6 P6 O26",
"formula_reduced": "Sn3P3O13",
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"energy": -274.03313723,
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"updated_at": "2021-11-28T01:36:33.495000Z",
"spacegroup": 11
},
{
"id": "mp-1041228",
"created_at": "2022-09-04T14:46:40.636483Z",
"structure_string": "Ca2 Ho2 W4 O12\n1.0\n5.782438 0.000000 0.000000\n0.000000 5.497209 0.000000\n0.000000 5.477006 8.118461\nCa Ho W O\n2 2 4 12\ndirect\n0.803698 0.238012 0.251223 Ca\n0.196302 0.238012 0.751223 Ca\n0.312832 0.772751 0.250134 Ho\n0.687168 0.772751 0.750134 Ho\n0.752201 0.001143 0.000824 W\n0.751722 0.501049 0.500003 W\n0.247799 0.001143 0.500824 W\n0.248278 0.501049 0.000003 W\n0.805803 0.383791 0.753099 O\n0.055405 0.109026 0.065428 O\n0.066177 0.759040 0.432782 O\n0.548633 0.221565 0.067841 O\n0.537329 0.876572 0.431024 O\n0.316711 0.636910 0.747673 O\n0.194197 0.383791 0.253099 O\n0.944595 0.109026 0.565428 O\n0.933823 0.759040 0.932782 O\n0.462671 0.876572 0.931024 O\n0.451367 0.221565 0.567841 O\n0.683289 0.636910 0.247673 O\n",
"nsites": 20,
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"elements": [
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"density": 8.605449294370558,
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"formula_full": "Ca2 Ho2 W4 O12",
"formula_reduced": "CaHo(WO3)2",
"formula_anonymous": "ABC2D6",
"energy": -178.31259727999998,
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"updated_at": "2021-11-28T01:37:46.457000Z",
"spacegroup": 7
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{
"id": "mp-1041225",
"created_at": "2022-09-04T14:44:04.951017Z",
"structure_string": "Ho2 Cr4 O12\n1.0\n5.118403 0.000000 0.000000\n0.000000 5.453247 0.000000\n0.000000 0.000000 7.441398\nHo Cr O\n2 4 12\ndirect\n0.016785 0.662010 0.000000 Ho\n0.516785 0.337990 0.500000 Ho\n0.023536 0.220617 0.755751 Cr\n0.023536 0.220617 0.244249 Cr\n0.523536 0.779383 0.255751 Cr\n0.523536 0.779383 0.744249 Cr\n0.095004 0.221982 0.500000 O\n0.194534 0.939200 0.805209 O\n0.194534 0.939200 0.194791 O\n0.278622 0.456290 0.788274 O\n0.278622 0.456290 0.211726 O\n0.415108 0.739518 0.500000 O\n0.595004 0.778018 0.000000 O\n0.694534 0.060800 0.305209 O\n0.694534 0.060800 0.694791 O\n0.778622 0.543710 0.711726 O\n0.778622 0.543710 0.288274 O\n0.915108 0.260482 0.000000 O\n",
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"formula_full": "Ho2 Cr4 O12",
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{
"id": "mp-1041222",
"created_at": "2022-09-04T14:40:08.200987Z",
"structure_string": "Ca2 Ho2 V4 O12\n1.0\n5.581043 0.000000 0.000000\n0.000000 5.349930 0.000000\n0.000000 5.250714 7.641964\nCa Ho V O\n2 2 4 12\ndirect\n0.696841 0.265371 0.248457 Ca\n0.303159 0.265371 0.748457 Ca\n0.183724 0.727263 0.251135 Ho\n0.816276 0.727263 0.751135 Ho\n0.746504 0.001480 0.000057 V\n0.746225 0.499166 0.500103 V\n0.253496 0.001480 0.500057 V\n0.253775 0.499166 0.000103 V\n0.720098 0.127236 0.761338 O\n0.446229 0.755193 0.055612 O\n0.443055 0.358507 0.447007 O\n0.959224 0.657611 0.049697 O\n0.960918 0.258307 0.447711 O\n0.215710 0.849876 0.738875 O\n0.279902 0.127236 0.261338 O\n0.553771 0.755193 0.555612 O\n0.556945 0.358507 0.947007 O\n0.039082 0.258307 0.947711 O\n0.040776 0.657611 0.549697 O\n0.784290 0.849876 0.238875 O\n",
"nsites": 20,
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"elements": [
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{
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}