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{
"id": "mp-1218607",
"created_at": "2022-09-04T14:39:17.698315Z",
"structure_string": "Sr4 Ce1 Nd3 Nb2 Cu4 O20\n1.0\n2.794874 -14.532938 0.000000\n2.794874 14.532938 0.000000\n0.000000 0.000000 5.590158\nSr Ce Nd Nb Cu O\n4 1 3 2 4 20\ndirect\n0.081074 0.918926 0.500000 Sr\n0.581895 0.418105 0.000000 Sr\n0.418310 0.581690 0.000000 Sr\n0.918308 0.081692 0.500000 Sr\n0.708091 0.291909 0.000000 Ce\n0.205035 0.794965 0.500000 Nd\n0.794224 0.205776 0.500000 Nd\n0.294219 0.705781 0.000000 Nd\n0.499954 0.500046 0.500000 Nb\n0.999954 0.000046 0.000000 Nb\n0.142791 0.857209 0.000000 Cu\n0.642692 0.357308 0.500000 Cu\n0.357559 0.642441 0.500000 Cu\n0.857647 0.142353 0.000000 Cu\n0.068368 0.931632 0.000000 O\n0.568444 0.431556 0.500000 O\n0.431871 0.568129 0.500000 O\n0.931785 0.068215 0.000000 O\n0.400215 0.104482 0.753048 O\n0.895518 0.599785 0.246952 O\n0.895518 0.599785 0.753048 O\n0.400215 0.104482 0.246952 O\n0.103152 0.397248 0.749637 O\n0.602752 0.896848 0.250363 O\n0.602752 0.896848 0.749637 O\n0.103152 0.397248 0.250363 O\n0.504634 0.007634 0.756104 O\n0.992366 0.495366 0.243896 O\n0.992366 0.495366 0.756104 O\n0.504634 0.007634 0.243896 O\n0.249941 0.249687 0.749881 O\n0.750313 0.750059 0.250119 O\n0.750313 0.750059 0.749881 O\n0.249941 0.249687 0.250119 O\n",
"nsites": 34,
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"elements": [
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],
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"density": 6.155206562874519,
"density_atomic": 0.0748702328982948,
"volume": 454.11906286155505,
"volume_molar": 8.043437995151686,
"formula_full": "Sr4 Ce1 Nd3 Nb2 Cu4 O20",
"formula_reduced": "Sr4CeNd3Nb2(CuO5)4",
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"energy": -259.09817739,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.171000Z",
"spacegroup": 38
},
{
"id": "mp-1214757",
"created_at": "2022-09-04T14:39:11.934042Z",
"structure_string": "Ba2 Ca1 Sm2 Ti3 Cu2 O14\n1.0\n3.886247 0.000000 0.000000\n0.000000 3.886247 0.000000\n0.000000 0.000000 20.781081\nBa Ca Sm Ti Cu O\n2 1 2 3 2 14\ndirect\n0.500000 0.500000 0.330425 Ba\n0.500000 0.500000 0.669575 Ba\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.103610 Sm\n0.500000 0.500000 0.896390 Sm\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.198073 Ti\n0.000000 0.000000 0.801927 Ti\n0.000000 0.000000 0.428039 Cu\n0.000000 0.000000 0.571961 Cu\n0.000000 0.500000 0.178418 O\n0.000000 0.500000 0.821582 O\n0.500000 0.000000 0.178418 O\n0.500000 0.000000 0.821582 O\n0.000000 0.000000 0.283836 O\n0.000000 0.000000 0.716164 O\n0.000000 0.000000 0.092542 O\n0.000000 0.000000 0.907458 O\n0.000000 0.500000 0.423752 O\n0.000000 0.500000 0.576248 O\n0.500000 0.000000 0.423752 O\n0.500000 0.000000 0.576248 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
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"Ca",
"Sm",
"Ti",
"Cu",
"O"
],
"chemical_system": "Ba-Ca-Cu-O-Sm-Ti",
"density": 5.873494735674464,
"density_atomic": 0.07646845347912841,
"volume": 313.8549154332074,
"volume_molar": 7.875326995652799,
"formula_full": "Ba2 Ca1 Sm2 Ti3 Cu2 O14",
"formula_reduced": "Ba2CaSm2Ti3(CuO7)2",
"formula_anonymous": "AB2C2D2E3F14",
"energy": -190.89413596,
"energy_per_atom": -7.953922331666667,
"energy_above_hull": null,
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"energy_uncorrected": -181.27613596,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.798000Z",
"spacegroup": 123
},
{
"id": "mp-1362378",
"created_at": "2022-09-04T14:39:16.902871Z",
"structure_string": "Li4 Ti1 Fe3 Sn2 P6 O24\n1.0\n8.531176 0.000000 0.000000\n-4.216105 7.555735 0.000000\n-0.208938 -4.855125 7.920522\nLi Ti Fe Sn P O\n4 1 3 2 6 24\ndirect\n0.532166 0.130470 0.671558 Li\n0.541242 0.914327 0.165485 Li\n0.191038 0.293846 0.164164 Li\n0.946527 0.642321 0.163644 Li\n0.695743 0.839225 0.453564 Ti\n0.307398 0.152481 0.523465 Fe\n0.665472 0.352061 0.003406 Fe\n0.316379 0.653813 0.038092 Fe\n0.035297 0.021323 0.923615 Sn\n0.972023 0.502260 0.572885 Sn\n0.205209 0.749284 0.759272 P\n0.789885 0.037345 0.747593 P\n0.506739 0.552759 0.262198 P\n0.189368 0.952228 0.264561 P\n0.780033 0.236424 0.270531 P\n0.489826 0.447497 0.760787 P\n0.701477 0.189106 0.144371 O\n0.701924 0.554921 0.130169 O\n0.171300 0.907950 0.732227 O\n0.324937 0.152944 0.137490 O\n0.413365 0.803333 0.600707 O\n0.016966 0.556120 0.782538 O\n0.013164 0.122441 0.719919 O\n0.749849 0.195819 0.736274 O\n0.369419 0.396865 0.428101 O\n0.673811 0.466495 0.778031 O\n0.594928 0.747576 0.297059 O\n0.181223 0.952050 0.431434 O\n0.778828 0.956615 0.604354 O\n0.373794 0.249884 0.740476 O\n0.368786 0.537864 0.191935 O\n0.588058 0.598745 0.597420 O\n0.262523 0.827723 0.191307 O\n0.955293 0.855393 0.301822 O\n0.978503 0.434860 0.200609 O\n0.606478 0.210489 0.442769 O\n0.631689 0.891755 0.924150 O\n0.839938 0.096165 0.299882 O\n0.330355 0.450238 0.920384 O\n0.209047 0.743984 0.921754 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
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"Ti",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Sn-Ti",
"density": 3.4164120589583002,
"density_atomic": 0.07834667455464711,
"volume": 510.5513441045905,
"volume_molar": 7.6865301485126,
"formula_full": "Li4 Ti1 Fe3 Sn2 P6 O24",
"formula_reduced": "Li4TiFe3Sn2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -152.88691396,
"energy_per_atom": -3.8221728489999998,
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"energy_uncorrected": -134.95891396,
"band_gap": 0.0,
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"total_magnetization": 0.0394013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.491000Z",
"spacegroup": 1
},
{
"id": "mp-1233121",
"created_at": "2022-09-04T14:39:13.041259Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.619331 -0.007962 -1.511079\n-1.388855 6.664851 -2.789557\n-0.538781 -0.175287 10.766138\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.375101 0.656643 0.977368 Sr\n0.787725 0.109896 0.934900 Sr\n0.097852 0.969443 0.190106 Mg\n0.058559 0.426232 0.571012 Zn\n0.897179 0.651803 0.346411 Zn\n0.598935 0.852211 0.539042 Sn\n0.423295 0.241468 0.582390 Sn\n0.274321 0.435278 0.190267 P\n0.811462 0.621809 0.821689 P\n0.703233 0.040210 0.280624 P\n0.173593 0.920121 0.713285 P\n0.964308 0.770875 0.981657 O\n0.555474 0.504226 0.219237 O\n0.680375 0.738798 0.740797 O\n0.970643 0.043393 0.720394 O\n0.610329 0.460788 0.819245 O\n0.058291 0.712774 0.569930 O\n0.755970 0.257807 0.395138 O\n0.298734 0.898901 0.851203 O\n0.203209 0.220478 0.177510 O\n0.726320 0.023287 0.136923 O\n0.124116 0.431825 0.043185 O\n0.201160 0.587429 0.313675 O\n0.983701 0.504755 0.753979 O\n0.443262 0.916057 0.244953 O\n0.917013 0.928275 0.330975 O\n0.389172 0.038181 0.691603 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
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"Mg",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.988537505763324,
"density_atomic": 0.06843400002621598,
"volume": 394.5407252192876,
"volume_molar": 8.799925121566785,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -185.65190762,
"energy_per_atom": -6.875996578518518,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:36.480000Z",
"spacegroup": 1
},
{
"id": "mp-730258",
"created_at": "2022-09-04T14:39:12.461859Z",
"structure_string": "Cs4 Hg2 C4 S2 I8 O2\n1.0\n8.597052 0.000000 0.000000\n2.355096 9.707393 0.000000\n3.334720 0.880604 11.214884\nCs Hg C S I O\n4 2 4 2 8 2\ndirect\n0.830186 0.325468 0.083947 Cs\n0.169814 0.674532 0.916053 Cs\n0.263721 0.716925 0.389170 Cs\n0.736279 0.283075 0.610830 Cs\n0.280374 0.285104 0.232930 Hg\n0.719626 0.714896 0.767070 Hg\n0.292594 0.035132 0.772064 C\n0.707406 0.964868 0.227936 C\n0.450088 0.992609 0.742424 C\n0.549912 0.007391 0.257576 C\n0.101522 0.113267 0.778323 S\n0.898478 0.886733 0.221677 S\n0.053490 0.107693 0.333403 I\n0.946510 0.892307 0.666597 I\n0.982154 0.542756 0.273884 I\n0.017846 0.457244 0.726116 I\n0.414567 0.305250 0.986353 I\n0.585433 0.694750 0.013647 I\n0.472158 0.330467 0.377622 I\n0.527842 0.669533 0.622378 I\n0.995246 0.117956 0.902397 O\n0.004754 0.882044 0.097603 O\n",
"nsites": 22,
"nelements": 6,
"elements": [
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"Hg",
"C",
"S",
"I",
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],
"chemical_system": "C-Cs-Hg-I-O-S",
"density": 3.7119938371992975,
"density_atomic": 0.023505837481209393,
"volume": 935.9377226013256,
"volume_molar": 25.619766854995525,
"formula_full": "Cs4 Hg2 C4 S2 I8 O2",
"formula_reduced": "Cs2HgC2SI4O",
"formula_anonymous": "ABCD2E2F4",
"energy": -82.30671199000001,
"energy_per_atom": -3.741214181363637,
"energy_above_hull": null,
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"energy_uncorrected": -77.90071199,
"band_gap": 0.5742,
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"total_magnetization": 2.71e-05,
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"updated_at": "2021-11-28T01:34:38.269000Z",
"spacegroup": 2
},
{
"id": "mp-1173558",
"created_at": "2022-09-04T14:39:12.556660Z",
"structure_string": "Na2 Mn4 Fe2 Ag2 P6 O24\n1.0\n6.429409 6.108726 0.000000\n-6.429409 6.108726 0.000000\n0.000000 2.722486 6.004251\nNa Mn Fe Ag P O\n2 4 2 2 6 24\ndirect\n0.500668 0.499548 0.251188 Na\n0.500452 0.499332 0.748812 Na\n0.265815 0.734185 0.500000 Mn\n0.730144 0.269856 0.000000 Mn\n0.374098 0.066154 0.612356 Mn\n0.933846 0.625902 0.387644 Mn\n0.618656 0.936063 0.883214 Fe\n0.063937 0.381344 0.116786 Fe\n0.989844 0.010156 0.500000 Ag\n0.014665 0.985335 0.000000 Ag\n0.714568 0.285432 0.500000 P\n0.288408 0.711592 0.000000 P\n0.651933 0.872958 0.379245 P\n0.127042 0.348067 0.620755 P\n0.349027 0.130055 0.119049 P\n0.869945 0.650973 0.880951 P\n0.603184 0.948996 0.570412 O\n0.051004 0.396816 0.429588 O\n0.408393 0.049496 0.933999 O\n0.950504 0.591607 0.066001 O\n0.549829 0.262892 0.473578 O\n0.737108 0.450171 0.526422 O\n0.464675 0.738253 0.997055 O\n0.261747 0.535325 0.002945 O\n0.258836 0.819232 0.788430 O\n0.180768 0.741164 0.211570 O\n0.736486 0.162895 0.714488 O\n0.837105 0.263514 0.285512 O\n0.319346 0.000664 0.348263 O\n0.999336 0.680654 0.651737 O\n0.658116 0.997182 0.149527 O\n0.002818 0.341884 0.850473 O\n0.273443 0.469481 0.568974 O\n0.530519 0.726557 0.431026 O\n0.727308 0.527172 0.924512 O\n0.472828 0.272692 0.075488 O\n0.163290 0.174562 0.645107 O\n0.825438 0.836710 0.354893 O\n0.811591 0.816721 0.881407 O\n0.183279 0.188409 0.118593 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.094615804133742,
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"volume": 471.6398953585488,
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"formula_full": "Na2 Mn4 Fe2 Ag2 P6 O24",
"formula_reduced": "NaMn2FeAg(PO4)3",
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"energy": -306.90818222,
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"updated_at": "2021-11-28T01:34:37.600000Z",
"spacegroup": 5
},
{
"id": "mp-780843",
"created_at": "2022-09-04T14:39:09.592488Z",
"structure_string": "Li4 Fe2 Ni3 Sn1 P6 O24\n1.0\n8.466314 0.000000 0.000000\n3.926949 7.654887 0.000000\n3.938502 2.463434 7.244592\nLi Fe Ni Sn P O\n4 2 3 1 6 24\ndirect\n0.254927 0.647060 0.850508 Li\n0.701201 0.358794 0.158100 Li\n0.362595 0.152456 0.701074 Li\n0.151846 0.697006 0.362067 Li\n0.984989 0.999438 0.995999 Fe\n0.512457 0.501932 0.497013 Fe\n0.857458 0.853004 0.851543 Ni\n0.644061 0.647915 0.645665 Ni\n0.353760 0.349301 0.352300 Ni\n0.146965 0.148361 0.152617 Sn\n0.749753 0.045424 0.458666 P\n0.447352 0.749385 0.043582 P\n0.055728 0.458833 0.752416 P\n0.943752 0.557185 0.255603 P\n0.559770 0.252760 0.946506 P\n0.254128 0.946341 0.557783 P\n0.889300 0.503723 0.700080 O\n0.689650 0.892354 0.485420 O\n0.946499 0.737697 0.088400 O\n0.451242 0.694601 0.896289 O\n0.978762 0.394834 0.193817 O\n0.750685 0.572471 0.404024 O\n0.749264 0.099486 0.924360 O\n0.550326 0.415676 0.764559 O\n0.825886 0.011819 0.602763 O\n0.401797 0.752067 0.573888 O\n0.898561 0.082468 0.249224 O\n0.606294 0.815978 0.991966 O\n0.398888 0.180867 0.988466 O\n0.101497 0.923186 0.750540 O\n0.592668 0.241974 0.437940 O\n0.189072 0.981484 0.397837 O\n0.436257 0.590985 0.238193 O\n0.241758 0.901908 0.085504 O\n0.250257 0.433242 0.591924 O\n0.046465 0.598803 0.820384 O\n0.525274 0.311871 0.106172 O\n0.081006 0.252929 0.902995 O\n0.315922 0.104752 0.522559 O\n0.101930 0.516630 0.324258 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 3.551133726382656,
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"volume": 469.5124227546666,
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"formula_full": "Li4 Fe2 Ni3 Sn1 P6 O24",
"formula_reduced": "Li4Fe2Ni3Sn(PO4)6",
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"energy": -289.96267352,
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"updated_at": "2021-11-28T01:34:36.629000Z",
"spacegroup": 1
},
{
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"id": "mp-693620",
"created_at": "2022-09-04T14:39:16.021384Z",
"structure_string": "K2 Ca4 Be4 Al2 Si24 O60\n1.0\n5.242441 -9.074149 0.000000\n5.242441 9.074149 0.000000\n0.000000 0.000000 14.094663\nK Ca Be Al Si O\n2 4 4 2 24 60\ndirect\n0.000000 0.000000 0.750180 K\n0.000000 0.000000 0.250180 K\n0.325349 0.649923 0.249858 Ca\n0.350077 0.674651 0.749858 Ca\n0.674651 0.350077 0.249858 Ca\n0.649923 0.325349 0.749858 Ca\n0.500000 0.000000 0.749357 Be\n0.000000 0.500000 0.249357 Be\n0.500000 0.500000 0.250303 Be\n0.500000 0.500000 0.750303 Be\n0.500000 0.000000 0.250328 Al\n0.000000 0.500000 0.750328 Al\n0.259496 0.343453 0.611595 Si\n0.254867 0.337747 0.389186 Si\n0.082125 0.334850 0.891946 Si\n0.082156 0.334761 0.112856 Si\n0.656547 0.740504 0.111595 Si\n0.662253 0.745133 0.889186 Si\n0.665150 0.917875 0.391946 Si\n0.665239 0.917844 0.612856 Si\n0.745668 0.082217 0.107799 Si\n0.741082 0.083313 0.886578 Si\n0.082217 0.745668 0.607799 Si\n0.083313 0.741082 0.386578 Si\n0.917783 0.254332 0.607799 Si\n0.916687 0.258918 0.386578 Si\n0.254332 0.917783 0.107799 Si\n0.258918 0.916687 0.886578 Si\n0.334850 0.082125 0.391946 Si\n0.334761 0.082156 0.612856 Si\n0.343453 0.259496 0.111595 Si\n0.337747 0.254867 0.889186 Si\n0.917844 0.665239 0.112856 Si\n0.917875 0.665150 0.891946 Si\n0.740504 0.656547 0.611595 Si\n0.745133 0.662253 0.389186 Si\n0.196779 0.273791 0.132142 O\n0.190228 0.268535 0.870430 O\n0.293133 0.390091 0.499793 O\n0.084472 0.288863 0.631992 O\n0.079187 0.276567 0.368879 O\n0.358571 0.469046 0.318182 O\n0.361970 0.476856 0.681740 O\n0.095287 0.386113 0.001911 O\n0.523144 0.638030 0.181740 O\n0.530954 0.641429 0.818182 O\n0.609909 0.706867 0.999793 O\n0.123046 0.475233 0.822985 O\n0.110068 0.467544 0.182400 O\n0.726209 0.803221 0.632142 O\n0.731465 0.809772 0.370430 O\n0.711137 0.915528 0.131992 O\n0.723433 0.920813 0.868879 O\n0.115081 0.638634 0.317121 O\n0.613887 0.904713 0.501911 O\n0.123644 0.647411 0.677668 O\n0.524767 0.876954 0.322985 O\n0.532456 0.889932 0.682400 O\n0.798814 0.083411 0.365812 O\n0.812351 0.079560 0.630727 O\n0.100035 0.708797 0.498312 O\n0.352589 0.876356 0.177668 O\n0.361366 0.884919 0.817121 O\n0.708797 0.100035 0.998312 O\n0.920440 0.187649 0.130727 O\n0.916589 0.201186 0.865812 O\n0.083411 0.798814 0.865812 O\n0.079560 0.812351 0.130727 O\n0.291203 0.899965 0.998312 O\n0.647411 0.123644 0.177668 O\n0.638634 0.115081 0.817121 O\n0.899965 0.291203 0.498312 O\n0.201186 0.916589 0.365812 O\n0.187649 0.920440 0.630727 O\n0.475233 0.123046 0.322985 O\n0.467544 0.110068 0.682400 O\n0.884919 0.361366 0.317121 O\n0.386113 0.095287 0.501911 O\n0.876356 0.352589 0.677668 O\n0.288863 0.084472 0.131992 O\n0.276567 0.079187 0.868879 O\n0.268535 0.190228 0.370430 O\n0.273791 0.196779 0.632142 O\n0.889932 0.532456 0.182400 O\n0.876954 0.524767 0.822985 O\n0.390091 0.293133 0.999793 O\n0.476856 0.361970 0.181740 O\n0.469046 0.358571 0.818182 O\n0.904713 0.613887 0.001911 O\n0.641429 0.530954 0.318182 O\n0.638030 0.523144 0.681740 O\n0.915528 0.711137 0.631992 O\n0.920813 0.723433 0.368879 O\n0.706867 0.609909 0.499793 O\n0.803221 0.726209 0.132142 O\n0.809772 0.731465 0.870430 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"K",
"Ca",
"Be",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Be-Ca-K-O-Si",
"density": 2.430203652886612,
"density_atomic": 0.0715891297702926,
"volume": 1340.985709814246,
"volume_molar": 8.412088230885315,
"formula_full": "K2 Ca4 Be4 Al2 Si24 O60",
"formula_reduced": "KCa2Be2Al(Si2O5)6",
"formula_anonymous": "ABC2D2E12F30",
"energy": -775.6688032500001,
"energy_per_atom": -8.0798833671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -734.44880325,
"band_gap": 4.869,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.072000Z",
"spacegroup": 37
}
]
}