HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=10380",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=10378",
"results": [
{
"id": "mp-756159",
"created_at": "2022-09-04T14:41:26.791518Z",
"structure_string": "Li3 Ni5 O8\n1.0\n0.000000 3.048299 -4.982015\n1.674709 -2.547052 -4.982015\n-5.077976 1.528442 -2.488381\nLi Ni O\n3 5 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.476427 0.261787 0.785360 O\n0.992484 0.257463 0.757569 O\n0.499894 0.750053 0.757569 O\n0.992484 0.750053 0.757569 O\n0.007516 0.249947 0.242431 O\n0.500106 0.249947 0.242431 O\n0.007516 0.742537 0.242431 O\n0.523573 0.738213 0.214640 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 5.19014555178845,
"density_atomic": 0.11307016228825835,
"volume": 141.50505912612016,
"volume_molar": 5.326021151935114,
"formula_full": "Li3 Ni5 O8",
"formula_reduced": "Li3Ni5O8",
"formula_anonymous": "A3B5C8",
"energy": -96.8723565,
"energy_per_atom": -6.05452228125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.6713565,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.999637,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.441000Z",
"spacegroup": 166
},
{
"id": "mp-756160",
"created_at": "2022-09-04T14:44:00.014668Z",
"structure_string": "Er6 Ta2 O14\n1.0\n3.673860 -5.261299 0.000000\n3.673860 5.261299 0.000000\n0.000000 0.000000 7.510892\nEr Ta O\n6 2 14\ndirect\n0.511884 0.046646 0.250000 Er\n0.000000 0.000000 0.000000 Er\n0.000000 0.000000 0.500000 Er\n0.953354 0.488116 0.750000 Er\n0.046646 0.511884 0.250000 Er\n0.488116 0.953354 0.750000 Er\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.849870 0.116280 0.750000 O\n0.883720 0.150130 0.250000 O\n0.433414 0.174156 0.530623 O\n0.433414 0.174156 0.969377 O\n0.825844 0.566586 0.030623 O\n0.825844 0.566586 0.469377 O\n0.429064 0.429064 0.250000 O\n0.570936 0.570936 0.750000 O\n0.174156 0.433414 0.969377 O\n0.174156 0.433414 0.530623 O\n0.566586 0.825844 0.030623 O\n0.566586 0.825844 0.469377 O\n0.116280 0.849870 0.750000 O\n0.150130 0.883720 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Er",
"Ta",
"O"
],
"chemical_system": "Er-O-Ta",
"density": 9.089845642198371,
"density_atomic": 0.07576795781783244,
"volume": 290.36020810926715,
"volume_molar": 7.9481365651677285,
"formula_full": "Er6 Ta2 O14",
"formula_reduced": "Er3TaO7",
"formula_anonymous": "AB3C7",
"energy": -205.11978722,
"energy_per_atom": -9.323626691818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.50178722,
"band_gap": 3.3585,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.567000Z",
"spacegroup": 63
},
{
"id": "mp-756161",
"created_at": "2022-09-04T14:42:14.877487Z",
"structure_string": "Li3 Co4 Te1 O8\n1.0\n3.087719 5.200840 0.000000\n-3.087719 5.200840 0.000000\n0.000000 3.596212 5.031830\nLi Co Te O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Te\n0.744751 0.744751 0.748457 O\n0.262483 0.742221 0.237501 O\n0.742221 0.262483 0.237501 O\n0.255249 0.255249 0.251543 O\n0.249790 0.249790 0.730959 O\n0.737517 0.257779 0.762499 O\n0.257779 0.737517 0.762499 O\n0.750210 0.750210 0.269041 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Co",
"Te",
"O"
],
"chemical_system": "Co-Li-O-Te",
"density": 5.262351898087096,
"density_atomic": 0.09900400501394423,
"volume": 161.6096237495289,
"volume_molar": 6.082724389939388,
"formula_full": "Li3 Co4 Te1 O8",
"formula_reduced": "Li3Co4TeO8",
"formula_anonymous": "AB3C4D8",
"energy": -102.08468629,
"energy_per_atom": -6.380292893125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.03668629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.8321844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.182000Z",
"spacegroup": 12
},
{
"id": "mp-756162",
"created_at": "2022-09-04T14:39:44.778951Z",
"structure_string": "Cu4 W4 O14\n1.0\n6.294197 0.000000 0.000000\n-1.367948 6.759801 0.000000\n-0.069251 -1.656765 6.958653\nCu W O\n4 4 14\ndirect\n0.716758 0.247425 0.710743 Cu\n0.706127 0.720833 0.078768 Cu\n0.293873 0.279167 0.921232 Cu\n0.283242 0.752575 0.289257 Cu\n0.723358 0.276961 0.209663 W\n0.721456 0.705215 0.561159 W\n0.278544 0.294785 0.438841 W\n0.276642 0.723039 0.790337 W\n0.987429 0.673498 0.664108 O\n0.799438 0.295943 0.971508 O\n0.666432 0.008136 0.189585 O\n0.772304 0.611173 0.294752 O\n0.771084 0.970135 0.581555 O\n0.610240 0.354468 0.503541 O\n0.590775 0.702319 0.817807 O\n0.409225 0.297681 0.182193 O\n0.389760 0.645532 0.496459 O\n0.228916 0.029865 0.418445 O\n0.227696 0.388827 0.705248 O\n0.333568 0.991864 0.810415 O\n0.200562 0.704057 0.028492 O\n0.012571 0.326502 0.335892 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Cu",
"W",
"O"
],
"chemical_system": "Cu-O-W",
"density": 6.806160645051181,
"density_atomic": 0.0743058929613908,
"volume": 296.07342194825867,
"volume_molar": 8.104526464851306,
"formula_full": "Cu4 W4 O14",
"formula_reduced": "Cu2W2O7",
"formula_anonymous": "A2B2C7",
"energy": -174.20053695,
"energy_per_atom": -7.918206225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.83053695,
"band_gap": 0.6292000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.993000Z",
"spacegroup": 2
},
{
"id": "mp-756163",
"created_at": "2022-09-04T14:40:22.612330Z",
"structure_string": "Li4 Cu8 S6\n1.0\n1.898863 7.393806 0.000000\n-1.898863 7.393806 0.000000\n0.000000 3.139868 9.502993\nLi Cu S\n4 8 6\ndirect\n0.829266 0.844035 0.346908 Li\n0.313312 0.300033 0.854328 Li\n0.699967 0.686688 0.145672 Li\n0.155965 0.170734 0.653092 Li\n0.490477 0.475666 0.382049 Cu\n0.469762 0.469560 0.133318 Cu\n0.899733 0.898630 0.011562 Cu\n0.900840 0.891670 0.601062 Cu\n0.108330 0.099160 0.398938 Cu\n0.101370 0.100267 0.988438 Cu\n0.530440 0.530238 0.866682 Cu\n0.524334 0.509523 0.617951 Cu\n0.977953 0.963525 0.773157 S\n0.317906 0.316846 0.119246 S\n0.341112 0.332620 0.541870 S\n0.667380 0.658888 0.458130 S\n0.683154 0.682094 0.880754 S\n0.036475 0.022047 0.226843 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Cu",
"S"
],
"chemical_system": "Cu-Li-S",
"density": 4.533563260121122,
"density_atomic": 0.06745597386386112,
"volume": 266.84071059929244,
"volume_molar": 8.92751288737424,
"formula_full": "Li4 Cu8 S6",
"formula_reduced": "Li2Cu4S3",
"formula_anonymous": "A2B3C4",
"energy": -77.33714091,
"energy_per_atom": -4.296507828333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.31914091000002,
"band_gap": 0.1269999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.811000Z",
"spacegroup": 5
},
{
"id": "mp-756164",
"created_at": "2022-09-04T14:40:36.177893Z",
"structure_string": "Ni5 Te2 O12\n1.0\n4.520599 2.540060 0.000000\n-4.520599 2.540060 0.000000\n0.000000 2.263375 9.688521\nNi Te O\n5 2 12\ndirect\n0.918134 0.081866 0.000000 Ni\n0.998525 0.528079 0.743069 Ni\n0.471921 0.001475 0.256931 Ni\n0.578535 0.421465 0.000000 Ni\n0.423929 0.576071 0.500000 Ni\n0.752034 0.247966 0.500000 Te\n0.250101 0.749899 0.000000 Te\n0.040594 0.255317 0.616637 O\n0.744683 0.959406 0.383363 O\n0.871660 0.374535 0.110701 O\n0.625465 0.128340 0.889299 O\n0.681514 0.496532 0.611899 O\n0.503468 0.318486 0.388101 O\n0.516150 0.715574 0.113830 O\n0.284426 0.483850 0.886170 O\n0.408883 0.843289 0.609780 O\n0.156711 0.591117 0.390220 O\n0.210115 0.015425 0.114533 O\n0.984575 0.789885 0.885467 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ni",
"Te",
"O"
],
"chemical_system": "Ni-O-Te",
"density": 5.527648648407848,
"density_atomic": 0.08539376467262719,
"volume": 222.4986809381226,
"volume_molar": 7.052201976440542,
"formula_full": "Ni5 Te2 O12",
"formula_reduced": "Ni5(TeO6)2",
"formula_anonymous": "A2B5C12",
"energy": -117.66628613999998,
"energy_per_atom": -6.192962428421052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.71728614,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9997782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.474000Z",
"spacegroup": 5
},
{
"id": "mp-756165",
"created_at": "2022-09-04T14:45:58.040662Z",
"structure_string": "Fe8 O2 F14\n1.0\n-4.926780 -0.055426 3.042296\n0.109515 9.880533 -3.036829\n-4.936030 -0.059326 -3.050330\nFe O F\n8 2 14\ndirect\n0.615285 0.244839 0.872689 Fe\n0.879898 0.755102 0.627571 Fe\n0.258731 0.495638 0.731497 Fe\n0.729615 0.496391 0.263635 Fe\n0.523118 0.996958 0.467976 Fe\n0.390707 0.758647 0.126745 Fe\n0.148294 0.264328 0.385185 Fe\n0.963632 0.995856 0.028012 Fe\n0.353064 0.398659 0.455256 O\n0.592907 0.894687 0.199166 O\n0.841967 0.396458 0.948109 F\n0.918896 0.147009 0.782578 F\n0.573035 0.851317 0.720423 F\n0.324384 0.350919 0.973721 F\n0.823118 0.351044 0.476047 F\n0.920409 0.112976 0.305818 F\n0.660630 0.608453 0.552937 F\n0.391797 0.094659 0.798092 F\n0.100017 0.901798 0.699070 F\n0.678836 0.646732 0.021891 F\n0.166935 0.646826 0.527559 F\n0.430599 0.148129 0.273721 F\n0.070352 0.849227 0.224374 F\n0.145946 0.596436 0.045362 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.165523568956519,
"density_atomic": 0.08084052646063608,
"volume": 296.88079792115644,
"volume_molar": 7.4494081417596645,
"formula_full": "Fe8 O2 F14",
"formula_reduced": "Fe4OF7",
"formula_anonymous": "AB4C7",
"energy": -161.25857030999998,
"energy_per_atom": -6.719107096249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.36857031,
"band_gap": 0.5399,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.0001947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.997000Z",
"spacegroup": 8
},
{
"id": "mp-756166",
"created_at": "2022-09-04T14:44:20.362157Z",
"structure_string": "La4 Ho4 O12\n1.0\n5.883519 0.000000 0.000000\n0.000000 6.075524 0.000000\n0.000000 0.000000 8.575969\nLa Ho O\n4 4 12\ndirect\n0.981674 0.046691 0.250000 La\n0.481674 0.453309 0.750000 La\n0.518326 0.546691 0.250000 La\n0.018326 0.953309 0.750000 La\n0.500000 0.000000 0.000000 Ho\n0.500000 0.000000 0.500000 Ho\n0.000000 0.500000 0.000000 Ho\n0.000000 0.500000 0.500000 Ho\n0.631397 0.056553 0.750000 O\n0.196701 0.197895 0.571530 O\n0.196701 0.197895 0.928470 O\n0.696701 0.302105 0.428470 O\n0.696701 0.302105 0.071530 O\n0.131397 0.443447 0.250000 O\n0.868603 0.556553 0.750000 O\n0.303299 0.697895 0.928470 O\n0.303299 0.697895 0.571530 O\n0.803299 0.802105 0.071530 O\n0.803299 0.802105 0.428470 O\n0.368603 0.943447 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Ho",
"O"
],
"chemical_system": "Ho-La-O",
"density": 7.623295924453871,
"density_atomic": 0.06524179361985544,
"volume": 306.5519644743991,
"volume_molar": 9.230495401596754,
"formula_full": "La4 Ho4 O12",
"formula_reduced": "LaHoO3",
"formula_anonymous": "ABC3",
"energy": -175.85455278,
"energy_per_atom": -8.792727639,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.61055278,
"band_gap": 4.3855,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.835000Z",
"spacegroup": 62
},
{
"id": "mp-756167",
"created_at": "2022-09-04T14:41:53.757452Z",
"structure_string": "V8 Cu2 Ni2 O24\n1.0\n-0.700560 6.618952 0.034860\n-2.831595 2.543683 11.274854\n6.655776 0.008438 -0.035290\nV Cu Ni O\n8 2 2 24\ndirect\n0.612720 0.379192 0.203595 V\n0.612628 0.879275 0.203492 V\n0.203521 0.370684 0.612662 V\n0.203577 0.870800 0.612762 V\n0.788553 0.133191 0.390958 V\n0.788173 0.633207 0.390531 V\n0.391046 0.116781 0.788573 V\n0.390543 0.616794 0.788176 V\n0.084296 0.374516 0.083923 Cu\n0.083780 0.875596 0.084356 Cu\n0.919550 0.625049 0.919533 Ni\n0.920106 0.125049 0.920046 Ni\n0.813241 0.321651 0.033207 O\n0.813461 0.821726 0.033314 O\n0.033370 0.428289 0.813547 O\n0.033267 0.928370 0.813292 O\n0.375654 0.383432 0.081499 O\n0.375573 0.883832 0.081417 O\n0.081364 0.366109 0.375619 O\n0.081469 0.866545 0.375690 O\n0.965354 0.086304 0.206209 O\n0.964728 0.586436 0.205603 O\n0.206296 0.163671 0.965389 O\n0.205671 0.663520 0.964763 O\n0.643209 0.280399 0.373549 O\n0.642851 0.780468 0.373268 O\n0.373294 0.469513 0.642834 O\n0.373607 0.969561 0.643204 O\n0.627801 0.025328 0.345354 O\n0.627696 0.525309 0.345192 O\n0.345379 0.224633 0.627810 O\n0.345136 0.724686 0.627720 O\n0.911581 0.139403 0.625194 O\n0.911358 0.639242 0.624862 O\n0.625260 0.110651 0.911525 O\n0.624883 0.610785 0.911328 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"V",
"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-Ni-O-V",
"density": 3.471294041271702,
"density_atomic": 0.07264179376994154,
"volume": 495.5824757578667,
"volume_molar": 8.29018729778656,
"formula_full": "V8 Cu2 Ni2 O24",
"formula_reduced": "V4CuNiO12",
"formula_anonymous": "ABC4D12",
"energy": -284.59421346,
"energy_per_atom": -7.905394818333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.42421346000003,
"band_gap": 1.9302,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0055116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.872000Z",
"spacegroup": 5
},
{
"id": "mp-756168",
"created_at": "2022-09-04T14:41:32.171579Z",
"structure_string": "Li2 Nb4 O11\n1.0\n1.896337 7.983467 0.000000\n-1.896337 7.983467 0.000000\n0.000000 5.948864 7.952159\nLi Nb O\n2 4 11\ndirect\n0.885005 0.885005 0.759302 Li\n0.114995 0.114995 0.240698 Li\n0.847838 0.847838 0.146344 Nb\n0.371333 0.371333 0.421768 Nb\n0.628667 0.628667 0.578232 Nb\n0.152162 0.152162 0.853656 Nb\n0.835863 0.835863 0.408768 O\n0.652959 0.652959 0.781764 O\n0.824036 0.824036 0.994065 O\n0.683590 0.683590 0.348745 O\n0.510255 0.510255 0.313289 O\n0.489745 0.489745 0.686711 O\n0.316410 0.316410 0.651255 O\n0.000000 0.000000 0.000000 O\n0.175964 0.175964 0.005935 O\n0.347041 0.347041 0.218236 O\n0.164137 0.164137 0.591232 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 3.8723755177859296,
"density_atomic": 0.07060359539208627,
"volume": 240.78093906681522,
"volume_molar": 8.529510043443203,
"formula_full": "Li2 Nb4 O11",
"formula_reduced": "Li2Nb4O11",
"formula_anonymous": "A2B4C11",
"energy": -147.79498239999998,
"energy_per_atom": -8.693822494117645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.2379824,
"band_gap": 2.3244,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.090000Z",
"spacegroup": 12
},
{
"id": "mp-756169",
"created_at": "2022-09-04T14:41:50.839020Z",
"structure_string": "Li3 Cu1 Ni4 O8\n1.0\n0.017301 3.058682 -4.967318\n1.694870 -2.546224 -4.967318\n-5.077635 1.533749 -2.464953\nLi Cu Ni O\n3 1 4 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.466875 0.254300 0.787426 O\n0.985456 0.270860 0.771461 O\n0.499399 0.756917 0.771461 O\n0.004626 0.749536 0.744910 O\n0.995374 0.250464 0.255090 O\n0.500601 0.243083 0.228539 O\n0.014544 0.729140 0.228539 O\n0.533125 0.745700 0.212574 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-Li-Ni-O",
"density": 5.248222387622567,
"density_atomic": 0.11309456357827434,
"volume": 141.47452798583174,
"volume_molar": 5.324872009282737,
"formula_full": "Li3 Cu1 Ni4 O8",
"formula_reduced": "Li3Cu(NiO2)4",
"formula_anonymous": "AB3C4D8",
"energy": -94.55956723,
"energy_per_atom": -5.909972951875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.89956723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9637891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.406000Z",
"spacegroup": 12
},
{
"id": "mp-756170",
"created_at": "2022-09-04T14:43:51.315659Z",
"structure_string": "Sr3 Li1 Ta4 O12 F2\n1.0\n6.445888 -3.788717 0.000000\n6.445888 3.788717 0.000000\n4.218983 0.000000 6.172847\nSr Li Ta O F\n3 1 4 12 2\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.072841 0.678741 0.072841 O\n0.927159 0.321259 0.927159 O\n0.686635 0.686635 0.061233 O\n0.061233 0.686635 0.686635 O\n0.678741 0.072841 0.072841 O\n0.072841 0.072841 0.678741 O\n0.686635 0.061233 0.686635 O\n0.938767 0.313365 0.313365 O\n0.927159 0.927159 0.321259 O\n0.313365 0.313365 0.938767 O\n0.321259 0.927159 0.927159 O\n0.313365 0.938767 0.313365 O\n0.608289 0.608289 0.608289 F\n0.391711 0.391711 0.391711 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ta",
"O",
"F"
],
"chemical_system": "F-Li-O-Sr-Ta",
"density": 6.738943133832942,
"density_atomic": 0.07296796772425014,
"volume": 301.50216164905646,
"volume_molar": 8.253129349522235,
"formula_full": "Sr3 Li1 Ta4 O12 F2",
"formula_reduced": "Sr3LiTa4(O6F)2",
"formula_anonymous": "AB2C3D4E12",
"energy": -193.42315174,
"energy_per_atom": -8.791961442727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.25515174,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9795636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.040000Z",
"spacegroup": 166
}
]
}