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{
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{
"id": "mp-1034472",
"created_at": "2022-09-04T14:43:01.683580Z",
"structure_string": "Sr1 Mg14 V1 O16\n1.0\n8.670965 0.000000 0.000000\n0.000000 8.670965 0.000000\n0.000000 0.000000 4.399759\nSr Mg V O\n1 14 1 16\ndirect\n0.500000 0.500000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.250011 0.500000 Mg\n-0.000000 0.749989 0.500000 Mg\n0.500000 0.240094 0.500000 Mg\n0.500000 0.759906 0.500000 Mg\n0.250011 -0.000000 0.500000 Mg\n0.240094 0.500000 0.500000 Mg\n0.749989 -0.000000 0.500000 Mg\n0.759906 0.500000 0.500000 Mg\n0.244722 0.244722 -0.000000 Mg\n0.244722 0.755278 -0.000000 Mg\n0.755278 0.244722 0.000000 Mg\n0.755278 0.755278 0.000000 Mg\n-0.000000 -0.000000 -0.000000 V\n0.251157 -0.000000 -0.000000 O\n0.228730 0.500000 -0.000000 O\n0.748843 -0.000000 -0.000000 O\n0.771270 0.500000 -0.000000 O\n0.249283 0.249283 0.500000 O\n0.249283 0.750717 0.500000 O\n0.750717 0.249283 0.500000 O\n0.750717 0.750717 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.251157 -0.000000 O\n-0.000000 0.748843 0.000000 O\n0.500000 0.228730 -0.000000 O\n0.500000 0.771270 -0.000000 O\n",
"nsites": 32,
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"elements": [
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"Mg",
"V",
"O"
],
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"density": 3.6886498725788597,
"density_atomic": 0.09673557635536988,
"volume": 330.7986699995885,
"volume_molar": 6.225362981119724,
"formula_full": "Sr1 Mg14 V1 O16",
"formula_reduced": "SrMg14VO16",
"formula_anonymous": "ABC14D16",
"energy": -205.30663761,
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"spacegroup": 123
},
{
"id": "mp-1112368",
"created_at": "2022-09-04T14:42:57.377944Z",
"structure_string": "Cs3 Ga1 Br6\n1.0\n0.000000 5.973439 5.973439\n5.973439 0.000000 5.973439\n5.973439 5.973439 0.000000\nCs Ga Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Ga\n0.784488 0.215512 0.215512 Br\n0.215512 0.215512 0.784488 Br\n0.215512 0.784488 0.784488 Br\n0.215512 0.784488 0.215512 Br\n0.784488 0.215512 0.784488 Br\n0.784488 0.784488 0.215512 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Ga",
"Br"
],
"chemical_system": "Br-Cs-Ga",
"density": 3.6922537167296587,
"density_atomic": 0.0234583091304784,
"volume": 426.28818404509036,
"volume_molar": 25.671674486443205,
"formula_full": "Cs3 Ga1 Br6",
"formula_reduced": "Cs3GaBr6",
"formula_anonymous": "AB3C6",
"energy": -32.41417828,
"energy_per_atom": -3.2414178280000003,
"energy_above_hull": null,
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"band_gap": 2.3433,
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"updated_at": "2021-11-28T01:35:59.714000Z",
"spacegroup": 225
},
{
"id": "mp-726678",
"created_at": "2022-09-04T14:42:54.744241Z",
"structure_string": "K4 Zn4 Br12 O8\n1.0\n13.166417 0.000000 0.000000\n0.000000 6.780771 0.000000\n0.000000 1.851700 10.109726\nK Zn Br O\n4 4 12 8\ndirect\n0.823483 0.736713 0.987825 K\n0.323483 0.763287 0.512175 K\n0.176517 0.263287 0.012175 K\n0.676517 0.236713 0.487825 K\n0.952231 0.242813 0.750672 Zn\n0.452231 0.257187 0.749328 Zn\n0.047769 0.757187 0.249328 Zn\n0.547769 0.742813 0.250672 Zn\n0.408762 0.236307 0.526837 Br\n0.908762 0.263693 0.973163 Br\n0.591238 0.763693 0.473163 Br\n0.091238 0.736307 0.026837 Br\n0.385685 0.519397 0.843457 Br\n0.885685 0.980603 0.656543 Br\n0.614315 0.480603 0.156543 Br\n0.114315 0.019397 0.343457 Br\n0.097673 0.418357 0.667020 Br\n0.597673 0.081643 0.832980 Br\n0.902327 0.581643 0.332980 Br\n0.402327 0.918357 0.167020 Br\n0.777842 0.492260 0.683317 O\n0.277842 0.007740 0.816683 O\n0.222158 0.507740 0.316683 O\n0.722158 0.992260 0.183317 O\n0.717490 0.539126 0.763985 O\n0.217490 0.960874 0.736015 O\n0.282510 0.460874 0.236015 O\n0.782510 0.039126 0.263985 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Zn",
"Br",
"O"
],
"chemical_system": "Br-K-O-Zn",
"density": 2.768615882703469,
"density_atomic": 0.031022154950125048,
"volume": 902.5807538198482,
"volume_molar": 19.41238695275012,
"formula_full": "K4 Zn4 Br12 O8",
"formula_reduced": "KZnBr3O2",
"formula_anonymous": "ABC2D3",
"energy": -93.33178087,
"energy_per_atom": -3.333277888214286,
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"updated_at": "2021-11-28T01:35:55.053000Z",
"spacegroup": 14
},
{
"id": "mp-1032815",
"created_at": "2022-09-04T14:42:54.745026Z",
"structure_string": "Hf1 Mg6 Mn1 O8\n1.0\n8.883148 0.000000 0.000000\n0.000000 4.383360 0.000000\n0.000000 0.000000 4.383360\nHf Mg Mn O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Hf\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.240395 0.000000 0.500000 Mg\n0.759605 0.000000 0.500000 Mg\n0.240395 0.500000 0.000000 Mg\n0.759605 0.500000 -0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.254715 -0.000000 -0.000000 O\n0.745285 0.000000 0.000000 O\n0.247421 0.500000 0.500000 O\n0.752579 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mg",
"Mn",
"O"
],
"chemical_system": "Hf-Mg-Mn-O",
"density": 4.935063591568573,
"density_atomic": 0.09374299062235888,
"volume": 170.67942780336045,
"volume_molar": 6.424097119175589,
"formula_full": "Hf1 Mg6 Mn1 O8",
"formula_reduced": "HfMg6MnO8",
"formula_anonymous": "ABC6D8",
"energy": -111.40652234,
"energy_per_atom": -6.96290764625,
"energy_above_hull": null,
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"energy_uncorrected": -104.24252234,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:52.831000Z",
"spacegroup": 123
},
{
"id": "mp-720254",
"created_at": "2022-09-04T14:42:53.739315Z",
"structure_string": "Li8 H16 S12 O48\n1.0\n5.457257 0.000000 0.000000\n0.000000 11.054557 0.000000\n0.000000 0.000000 17.734734\nLi H S O\n8 16 12 48\ndirect\n0.229206 0.482749 0.596699 Li\n0.270794 0.482749 0.903301 Li\n0.770794 0.017251 0.096699 Li\n0.729206 0.017251 0.403301 Li\n0.770794 0.517251 0.403301 Li\n0.729206 0.517251 0.096699 Li\n0.229206 0.982749 0.903301 Li\n0.270794 0.982749 0.596699 Li\n0.111107 0.189317 0.442407 H\n0.388893 0.189317 0.057593 H\n0.888893 0.310683 0.942407 H\n0.611107 0.310683 0.557593 H\n0.888893 0.810683 0.557593 H\n0.611107 0.810683 0.942407 H\n0.111107 0.689317 0.057593 H\n0.388893 0.689317 0.442407 H\n0.508898 0.326825 0.302700 H\n0.991102 0.326825 0.197300 H\n0.491102 0.173175 0.802700 H\n0.008898 0.173175 0.697300 H\n0.491102 0.673175 0.697300 H\n0.008898 0.673175 0.802700 H\n0.508898 0.826825 0.197300 H\n0.991102 0.826825 0.302700 H\n0.291617 0.362559 0.434794 S\n0.208383 0.362559 0.065206 S\n0.708383 0.137441 0.934794 S\n0.791617 0.137441 0.565206 S\n0.708383 0.637441 0.565206 S\n0.791617 0.637441 0.934794 S\n0.291617 0.862559 0.065206 S\n0.208383 0.862559 0.434794 S\n0.250000 0.303120 0.750000 S\n0.750000 0.196880 0.250000 S\n0.750000 0.696880 0.250000 S\n0.250000 0.803120 0.750000 S\n0.365055 0.378900 0.514459 O\n0.134945 0.378900 0.985541 O\n0.634945 0.121100 0.014459 O\n0.865055 0.121100 0.485541 O\n0.634945 0.621100 0.485541 O\n0.865055 0.621100 0.014459 O\n0.365055 0.878900 0.985541 O\n0.134945 0.878900 0.514459 O\n0.493413 0.396253 0.383402 O\n0.006587 0.396253 0.116598 O\n0.506587 0.103747 0.883402 O\n0.993413 0.103747 0.616598 O\n0.506587 0.603747 0.616598 O\n0.993413 0.603747 0.883402 O\n0.493413 0.896253 0.116598 O\n0.006587 0.896253 0.383402 O\n0.060502 0.421355 0.417989 O\n0.439498 0.421355 0.082011 O\n0.939498 0.078645 0.917989 O\n0.560502 0.078645 0.582011 O\n0.939498 0.578645 0.582011 O\n0.560502 0.578645 0.917989 O\n0.060502 0.921355 0.082011 O\n0.439498 0.921355 0.417989 O\n0.265819 0.222711 0.419495 O\n0.234181 0.222711 0.080505 O\n0.734181 0.277289 0.919495 O\n0.765819 0.277289 0.580505 O\n0.734181 0.777289 0.580505 O\n0.765819 0.777289 0.919495 O\n0.265819 0.722711 0.080505 O\n0.234181 0.722711 0.419495 O\n0.271146 0.369662 0.680820 O\n0.228854 0.369662 0.819180 O\n0.728854 0.130338 0.180820 O\n0.771146 0.130338 0.319180 O\n0.728854 0.630338 0.319180 O\n0.771146 0.630338 0.180820 O\n0.271146 0.869662 0.819180 O\n0.228854 0.869662 0.680820 O\n0.023826 0.217340 0.747713 O\n0.476174 0.217340 0.752287 O\n0.976174 0.282660 0.247713 O\n0.523826 0.282660 0.252287 O\n0.976174 0.782660 0.252287 O\n0.523826 0.782660 0.247713 O\n0.023826 0.717340 0.752287 O\n0.476174 0.717340 0.747713 O\n",
"nsites": 84,
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"elements": [
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"S",
"O"
],
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"density": 1.9003526586545654,
"density_atomic": 0.07851250917122761,
"volume": 1069.893204111013,
"volume_molar": 7.6702946110999175,
"formula_full": "Li8 H16 S12 O48",
"formula_reduced": "Li2H4(SO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -509.06324567,
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"updated_at": "2021-11-28T01:35:56.846000Z",
"spacegroup": 56
},
{
"id": "mp-1176632",
"created_at": "2022-09-04T14:42:57.096025Z",
"structure_string": "Li4 Mn4 F12\n1.0\n5.382932 0.000000 0.000000\n0.000000 5.465607 0.000000\n0.000000 0.000000 7.962184\nLi Mn F\n4 4 12\ndirect\n0.014491 0.020817 0.250000 Li\n0.514491 0.479183 0.750000 Li\n0.485509 0.520817 0.250000 Li\n0.985509 0.979183 0.750000 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.641619 0.106938 0.750000 F\n0.159016 0.163726 0.923178 F\n0.159016 0.163726 0.576822 F\n0.659016 0.336274 0.076822 F\n0.659016 0.336274 0.423178 F\n0.141619 0.393062 0.250000 F\n0.858381 0.606938 0.750000 F\n0.340984 0.663726 0.923178 F\n0.340984 0.663726 0.576822 F\n0.840984 0.836274 0.076822 F\n0.840984 0.836274 0.423178 F\n0.358381 0.893062 0.250000 F\n",
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"formula_full": "Li4 Mn4 F12",
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"updated_at": "2021-11-28T01:36:02.302000Z",
"spacegroup": 62
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{
"id": "mp-30947",
"created_at": "2022-09-04T14:42:58.184928Z",
"structure_string": "Na12 Fe4 O12\n1.0\n12.760136 0.000000 0.000000\n0.000000 5.815452 0.000000\n0.000000 2.477466 5.325578\nNa Fe O\n12 4 12\ndirect\n0.222556 0.856821 0.695860 Na\n0.722556 0.643179 0.804140 Na\n0.777444 0.143179 0.304140 Na\n0.277444 0.356821 0.195860 Na\n0.984747 0.742382 0.719263 Na\n0.484747 0.757618 0.780737 Na\n0.403505 0.289037 0.643812 Na\n0.903505 0.210963 0.856188 Na\n0.596495 0.710963 0.356188 Na\n0.096495 0.789037 0.143812 Na\n0.015253 0.257618 0.280737 Na\n0.515253 0.242382 0.219263 Na\n0.163916 0.323369 0.758110 Fe\n0.663916 0.176631 0.741890 Fe\n0.836084 0.676631 0.241890 Fe\n0.336084 0.823369 0.258110 Fe\n0.228214 0.575102 0.452340 O\n0.728214 0.924898 0.047660 O\n0.771786 0.424898 0.547660 O\n0.271786 0.075102 0.952340 O\n0.873355 0.504316 0.047961 O\n0.373355 0.995684 0.452039 O\n0.062382 0.122143 0.698726 O\n0.562382 0.377857 0.801274 O\n0.937618 0.877857 0.301274 O\n0.437618 0.622143 0.198726 O\n0.126645 0.495684 0.952039 O\n0.626645 0.004316 0.547961 O\n",
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"formula_full": "Na12 Fe4 O12",
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{
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"structure_string": "V4 O2 F12\n1.0\n-3.715416 3.748381 5.277482\n3.715416 -3.748381 5.277482\n3.715416 3.748381 -5.277482\nV O F\n4 2 12\ndirect\n0.498975 0.999905 0.999069 V\n0.999164 0.000095 0.499069 V\n0.499013 0.000000 0.499013 V\n0.499013 0.500000 0.999013 V\n0.858674 0.646913 0.711762 O\n0.064849 0.353087 0.211762 O\n0.559895 0.310224 0.119834 F\n0.187618 0.939882 0.376567 F\n0.562552 0.313305 0.749246 F\n0.188465 0.939563 0.748903 F\n0.187618 0.311051 0.747736 F\n0.559895 0.940061 0.749671 F\n0.436685 0.688949 0.876567 F\n0.809610 0.059939 0.619834 F\n0.435941 0.686695 0.249246 F\n0.809340 0.060437 0.248903 F\n0.809610 0.689776 0.249671 F\n0.436685 0.060118 0.247736 F\n",
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{
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{
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{
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}