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{
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"results": [
{
"id": "mp-759268",
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"structure_string": "Fe16 O16 F16\n1.0\n-6.137852 0.000000 0.000000\n-0.000541 -9.538626 0.000000\n-0.025410 -0.016166 9.544540\nFe O F\n16 16 16\ndirect\n0.015526 0.239006 0.736577 Fe\n0.484560 0.260432 0.764114 Fe\n0.998962 0.261031 0.263661 Fe\n0.498877 0.239098 0.236494 Fe\n0.266287 0.516854 0.979878 Fe\n0.733713 0.483146 0.020122 Fe\n0.234941 0.487811 0.512319 Fe\n0.765059 0.512189 0.487681 Fe\n0.984474 0.760994 0.263423 Fe\n0.515440 0.739568 0.235886 Fe\n0.001038 0.738969 0.736339 Fe\n0.501123 0.760902 0.763506 Fe\n0.265019 0.010998 0.988807 Fe\n0.734981 0.989002 0.011193 Fe\n0.233779 0.019787 0.482978 Fe\n0.766221 0.980213 0.517022 Fe\n0.752023 0.339553 0.161508 O\n0.254134 0.345668 0.654378 O\n0.504375 0.403780 0.904602 O\n0.000124 0.403582 0.404829 O\n0.495625 0.596220 0.095398 O\n0.999876 0.596418 0.595171 O\n0.745866 0.654332 0.345622 O\n0.247977 0.660447 0.838492 O\n0.754231 0.846409 0.153310 O\n0.748253 0.838528 0.660449 O\n0.500426 0.903482 0.904726 O\n0.004055 0.903343 0.404956 O\n0.499574 0.096518 0.095274 O\n0.995945 0.096657 0.595044 O\n0.245769 0.153591 0.846690 O\n0.251747 0.161472 0.339551 O\n0.243973 0.352248 0.145848 F\n0.745840 0.345970 0.653487 F\n0.995780 0.405011 0.903783 F\n0.499766 0.404981 0.404092 F\n0.004220 0.594989 0.096217 F\n0.500234 0.595019 0.595908 F\n0.756027 0.647752 0.854152 F\n0.254160 0.654030 0.346513 F\n0.245950 0.845755 0.153838 F\n0.256529 0.853485 0.647191 F\n0.000528 0.904853 0.904054 F\n0.495919 0.904693 0.404085 F\n0.999472 0.095147 0.095946 F\n0.504081 0.095307 0.595915 F\n0.754050 0.154245 0.846162 F\n0.743471 0.146515 0.352809 F\n",
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"volume": 558.801078267706,
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"formula_full": "Fe16 O16 F16",
"formula_reduced": "FeOF",
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"updated_at": "2021-11-28T01:34:54.362000Z",
"spacegroup": 2
},
{
"id": "mp-977423",
"created_at": "2022-09-04T14:40:19.455760Z",
"structure_string": "Yb2 Zn1 Rh1\n1.0\n0.000000 3.455140 3.455140\n3.455140 0.000000 3.455140\n3.455140 3.455140 0.000000\nYb Zn Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Rh-Yb-Zn",
"density": 10.354245788009441,
"density_atomic": 0.04848786339712298,
"volume": 82.4948702573135,
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"formula_full": "Yb2 Zn1 Rh1",
"formula_reduced": "Yb2ZnRh",
"formula_anonymous": "ABC2",
"energy": -13.59891376,
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"updated_at": "2021-11-28T01:34:54.094000Z",
"spacegroup": 225
},
{
"id": "mp-541558",
"created_at": "2022-09-04T14:40:19.457064Z",
"structure_string": "Sc4 Ge6 Rh7\n1.0\n-4.097812 4.097812 4.097812\n4.097812 -4.097812 4.097812\n4.097812 4.097812 -4.097812\nSc Ge Rh\n4 6 7\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.000000 0.500000 0.000000 Sc\n0.314059 0.314059 0.000000 Ge\n0.000000 0.314059 0.314059 Ge\n0.000000 0.685941 0.685941 Ge\n0.685941 0.000000 0.685941 Ge\n0.314059 0.000000 0.314059 Ge\n0.685941 0.685941 0.000000 Ge\n0.750000 0.250000 0.500000 Rh\n0.500000 0.250000 0.750000 Rh\n0.500000 0.750000 0.250000 Rh\n0.250000 0.500000 0.750000 Rh\n0.750000 0.500000 0.250000 Rh\n0.250000 0.750000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 17,
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"elements": [
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"Ge",
"Rh"
],
"chemical_system": "Ge-Rh-Sc",
"density": 8.060095226458646,
"density_atomic": 0.061763633943027585,
"volume": 275.242872135426,
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"formula_full": "Sc4 Ge6 Rh7",
"formula_reduced": "Sc4Ge6Rh7",
"formula_anonymous": "A4B6C7",
"energy": -120.31547592,
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"spacegroup": 229
},
{
"id": "mp-11483",
"created_at": "2022-09-04T14:40:19.473223Z",
"structure_string": "Tm1 Ir1\n1.0\n3.382318 0.000000 0.000000\n0.000000 3.382318 0.000000\n0.000000 0.000000 3.382318\nTm Ir\n1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 2,
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"elements": [
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"density": 15.498685342120284,
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"volume": 38.69397177353227,
"volume_molar": 11.651027229183908,
"formula_full": "Tm1 Ir1",
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"formula_anonymous": "AB",
"energy": -15.23019288,
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"updated_at": "2021-11-28T01:34:51Z",
"spacegroup": 221
},
{
"id": "mp-675724",
"created_at": "2022-09-04T14:40:19.483863Z",
"structure_string": "Bi4 Te4 O16\n1.0\n7.464321 0.000000 0.000000\n3.675078 6.752688 0.000000\n3.116588 0.736701 7.645552\nBi Te O\n4 4 16\ndirect\n0.278543 0.869480 0.748054 Bi\n0.493721 0.966778 0.095363 Bi\n0.728123 0.347508 0.775027 Bi\n0.773818 0.980279 0.483889 Bi\n0.924364 0.329789 0.094341 Te\n0.214710 0.453882 0.671445 Te\n0.686714 0.628652 0.397847 Te\n0.268060 0.526696 0.181223 Te\n0.814174 0.023505 0.843392 O\n0.704551 0.293745 0.052424 O\n0.973368 0.672815 0.191645 O\n0.553290 0.922504 0.347211 O\n0.119192 0.529080 0.474585 O\n0.624164 0.778569 0.669802 O\n0.390545 0.653448 0.545161 O\n0.360704 0.584213 0.915627 O\n0.640714 0.619977 0.184394 O\n0.838940 0.267628 0.339271 O\n0.270935 0.278467 0.158322 O\n0.065296 0.271147 0.760476 O\n0.491953 0.229779 0.634358 O\n0.946021 0.929199 0.679213 O\n0.201875 0.899959 0.205721 O\n0.136225 0.022703 0.051210 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Te",
"O"
],
"chemical_system": "Bi-O-Te",
"density": 6.904310978966541,
"density_atomic": 0.06227810700615406,
"volume": 385.3681679442893,
"volume_molar": 9.669755632432626,
"formula_full": "Bi4 Te4 O16",
"formula_reduced": "BiTeO4",
"formula_anonymous": "ABC4",
"energy": -131.69772759,
"energy_per_atom": -5.48740531625,
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"updated_at": "2021-11-28T01:34:53.039000Z",
"spacegroup": 1
},
{
"id": "mp-1191476",
"created_at": "2022-09-04T14:40:19.515106Z",
"structure_string": "Li4 In4 Ge2 S12\n1.0\n3.611304 6.194090 0.000000\n-3.611304 6.194090 0.000000\n0.000000 4.245435 11.582507\nLi In Ge S\n4 4 2 12\ndirect\n0.591045 0.995924 0.159468 Li\n0.995924 0.591045 0.659468 Li\n0.601190 0.399344 0.503840 Li\n0.399344 0.601190 0.003840 Li\n0.885358 0.072325 0.812577 In\n0.072325 0.885358 0.312577 In\n0.230653 0.082865 0.506671 In\n0.082865 0.230653 0.006671 In\n0.459848 0.992720 0.751738 Ge\n0.992720 0.459848 0.251738 Ge\n0.740046 0.231356 0.992336 S\n0.231356 0.740046 0.492336 S\n0.325942 0.883561 0.121691 S\n0.883561 0.325942 0.621691 S\n0.281117 0.791133 0.808399 S\n0.791133 0.281117 0.308399 S\n0.277429 0.315749 0.804288 S\n0.315749 0.277429 0.304288 S\n0.760772 0.791235 0.828453 S\n0.791235 0.760772 0.328453 S\n0.562141 0.040649 0.560978 S\n0.040649 0.562141 0.060978 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"In",
"Ge",
"S"
],
"chemical_system": "Ge-In-Li-S",
"density": 3.2593944109811965,
"density_atomic": 0.04245692665446759,
"volume": 518.1722214385723,
"volume_molar": 14.184118433749873,
"formula_full": "Li4 In4 Ge2 S12",
"formula_reduced": "Li2In2GeS6",
"formula_anonymous": "AB2C2D6",
"energy": -100.16471534999998,
"energy_per_atom": -4.552941606818181,
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"updated_at": "2021-11-28T01:34:50.602000Z",
"spacegroup": 9
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{
"id": "mp-1233771",
"created_at": "2022-09-04T14:40:19.517800Z",
"structure_string": "Mg1 Te4 H4 O6 F8\n1.0\n5.173189 -0.276940 -0.287961\n2.278952 5.800305 -0.063811\n2.037222 0.042182 10.970004\nMg Te H O F\n1 4 4 6 8\ndirect\n0.974013 0.343502 0.673690 Mg\n0.657927 0.258435 0.907452 Te\n0.854244 0.810041 0.113083 Te\n0.442867 0.749251 0.582086 Te\n0.801357 0.278157 0.376441 Te\n0.296349 0.001694 0.767992 H\n0.181192 0.782097 0.260754 H\n0.635752 0.766794 0.778717 H\n0.204464 0.276480 0.229841 H\n0.786855 0.443472 0.520994 O\n0.934839 0.016989 0.987632 O\n0.657481 0.643617 0.717797 O\n0.032127 0.395924 0.259365 O\n0.212337 0.013076 0.690704 O\n0.005331 0.896373 0.247668 O\n0.516695 0.574111 0.332073 F\n0.255009 0.488662 0.667737 F\n0.530351 0.082091 0.181789 F\n0.532044 0.967463 0.858044 F\n0.156742 0.087952 0.437971 F\n0.698465 0.921596 0.528672 F\n0.238250 0.642063 0.064488 F\n0.841310 0.476825 0.957864 F\n",
"nsites": 23,
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"elements": [
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"H",
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],
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"density_atomic": 0.06774364911029869,
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"formula_full": "Mg1 Te4 H4 O6 F8",
"formula_reduced": "MgTe4H4(O3F4)2",
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"energy": -117.29395837,
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"spacegroup": 1
},
{
"id": "mp-1028350",
"created_at": "2022-09-04T14:40:19.533655Z",
"structure_string": "Mg14 Cd1 Ni1\n1.0\n6.302806 -0.009226 0.000000\n-3.159393 5.472228 0.000000\n0.000000 0.000000 9.881759\nMg Cd Ni\n14 1 1\ndirect\n0.167615 0.333807 0.625000 Mg\n0.170213 0.835106 0.625000 Mg\n0.673145 0.338325 0.125000 Mg\n0.665099 0.330479 0.625000 Mg\n0.673145 0.834819 0.125000 Mg\n0.665099 0.834618 0.625000 Mg\n0.325935 0.171854 0.360168 Mg\n0.325935 0.171854 0.889832 Mg\n0.325935 0.654082 0.360168 Mg\n0.325935 0.654082 0.889832 Mg\n0.844819 0.172410 0.365263 Mg\n0.844819 0.172410 0.884737 Mg\n0.833312 0.666657 0.377281 Mg\n0.833312 0.666657 0.872719 Mg\n0.161082 0.830540 0.125000 Cd\n0.164601 0.332300 0.125000 Ni\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cd-Mg-Ni",
"density": 2.493577585098215,
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"volume": 340.53769729634826,
"volume_molar": 12.817287170030506,
"formula_full": "Mg14 Cd1 Ni1",
"formula_reduced": "Mg14CdNi",
"formula_anonymous": "ABC14",
"energy": -28.98554614,
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"updated_at": "2021-11-28T01:34:55.777000Z",
"spacegroup": 38
},
{
"id": "mp-1021693",
"created_at": "2022-09-04T14:40:23.829926Z",
"structure_string": "Sr1 Mg6 V1\n1.0\n6.638435 -0.001263 0.000000\n-3.320312 5.748421 0.000000\n0.000000 0.000000 5.237484\nSr Mg V\n1 6 1\ndirect\n0.330789 0.169211 0.750000 Sr\n0.157966 0.813983 0.250000 Mg\n0.686017 0.342034 0.250000 Mg\n0.666086 0.833914 0.250000 Mg\n0.319966 0.653082 0.750000 Mg\n0.846918 0.180034 0.750000 Mg\n0.836621 0.663379 0.750000 Mg\n0.155637 0.344363 0.250000 V\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.363069277537343,
"density_atomic": 0.04003139564967089,
"volume": 199.84314486586655,
"volume_molar": 15.043544353791495,
"formula_full": "Sr1 Mg6 V1",
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"formula_anonymous": "ABC6",
"energy": -18.31788262,
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"spacegroup": 38
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{
"id": "mp-770842",
"created_at": "2022-09-04T14:40:19.490207Z",
"structure_string": "Li4 Mn2 Co3 Sb3 O16\n1.0\n6.059620 0.000000 0.000000\n-2.998767 -5.323212 0.000000\n-0.339294 0.168257 -9.753688\nLi Mn Co Sb O\n4 2 3 3 16\ndirect\n0.330486 0.656077 0.881839 Li\n0.964199 0.992022 0.987562 Li\n0.974539 0.990419 0.502624 Li\n0.656083 0.329833 0.401630 Li\n0.346312 0.678100 0.500604 Mn\n0.689125 0.341817 0.980157 Mn\n0.666532 0.839085 0.216256 Co\n0.831549 0.656267 0.709475 Co\n0.838494 0.171519 0.717853 Co\n0.175493 0.843377 0.213352 Sb\n0.176132 0.349758 0.214260 Sb\n0.338691 0.157351 0.714557 Sb\n0.167574 0.839900 0.596382 O\n0.039729 0.527597 0.337106 O\n0.317332 0.664155 0.099354 O\n0.021841 0.022188 0.317291 O\n0.010017 0.995937 0.808679 O\n0.162345 0.312060 0.604812 O\n0.482958 0.978864 0.329783 O\n0.480134 0.517912 0.336922 O\n0.315757 0.167207 0.099670 O\n0.665408 0.836229 0.604092 O\n0.519083 0.460763 0.849765 O\n0.512475 0.020851 0.839432 O\n0.650959 0.315208 0.604668 O\n0.854532 0.695373 0.102916 O\n0.961185 0.456727 0.836435 O\n0.851040 0.183704 0.100366 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O-Sb",
"density": 4.938583384606798,
"density_atomic": 0.08899590405784187,
"volume": 314.6212210148651,
"volume_molar": 6.766761710837812,
"formula_full": "Li4 Mn2 Co3 Sb3 O16",
"formula_reduced": "Li4Mn2Co3Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -190.18353316,
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"updated_at": "2021-11-28T01:34:46.521000Z",
"spacegroup": 1
},
{
"id": "mp-1076898",
"created_at": "2022-09-04T14:40:19.492909Z",
"structure_string": "Ba8 Sr24 Co16 Cu16 O80\n1.0\n0.027211 0.001083 11.145170\n11.098791 0.002830 0.028866\n-5.557212 16.085139 -5.586587\nBa Sr Co Cu O\n8 24 16 16 80\ndirect\n0.308342 0.056186 0.118959 Ba\n0.309576 0.557076 0.118815 Ba\n0.808365 0.059374 0.120171 Ba\n0.807037 0.556819 0.120020 Ba\n0.183246 0.939704 0.874084 Ba\n0.057744 0.811255 0.118640 Ba\n0.556425 0.313153 0.118842 Ba\n0.932989 0.685028 0.874449 Ba\n0.302704 0.058658 0.614582 Sr\n0.306557 0.559653 0.612435 Sr\n0.806168 0.055831 0.613643 Sr\n0.804701 0.557427 0.611175 Sr\n0.191980 0.445251 0.387964 Sr\n0.191255 0.439388 0.884122 Sr\n0.190163 0.946231 0.387199 Sr\n0.691391 0.443715 0.387174 Sr\n0.688739 0.442349 0.884548 Sr\n0.690940 0.944573 0.387749 Sr\n0.690432 0.942095 0.884140 Sr\n0.056745 0.308150 0.112336 Sr\n0.050357 0.306634 0.614338 Sr\n0.054477 0.804435 0.611760 Sr\n0.558418 0.306504 0.614775 Sr\n0.558533 0.805930 0.111775 Sr\n0.557130 0.803196 0.612811 Sr\n0.437667 0.196431 0.390031 Sr\n0.437283 0.197178 0.883837 Sr\n0.444720 0.694695 0.389580 Sr\n0.444486 0.691083 0.883762 Sr\n0.945570 0.194007 0.390310 Sr\n0.939810 0.193094 0.883446 Sr\n0.941162 0.695976 0.389844 Sr\n0.990171 0.998893 0.990297 Co\n0.998550 0.000728 0.501041 Co\n0.993850 0.493494 0.990666 Co\n0.000013 0.498821 0.499366 Co\n0.492871 0.993603 0.987874 Co\n0.498096 -0.000025 0.500000 Co\n0.491672 0.495938 0.988397 Co\n0.499032 0.499130 0.499582 Co\n0.243350 0.246151 0.989422 Co\n0.249603 0.252093 0.502599 Co\n0.246315 0.743331 0.988221 Co\n0.251138 0.751996 0.499996 Co\n0.739898 0.245119 0.986887 Co\n0.747279 0.248696 0.498326 Co\n0.740699 0.744443 0.990312 Co\n0.749490 0.749912 0.499541 Co\n0.120502 0.112636 0.256209 Cu\n0.114522 0.105636 0.744963 Cu\n0.122057 0.604533 0.255371 Cu\n0.119396 0.593817 0.745946 Cu\n0.621762 0.105008 0.256013 Cu\n0.613245 0.102409 0.748114 Cu\n0.621718 0.612818 0.257515 Cu\n0.611510 0.600478 0.747474 Cu\n0.367916 0.396320 0.255636 Cu\n0.365235 0.396392 0.746973 Cu\n0.376269 0.898761 0.257136 Cu\n0.369520 0.898699 0.746214 Cu\n0.876406 0.398345 0.258091 Cu\n0.863459 0.388928 0.745578 Cu\n0.867380 0.896082 0.255860 Cu\n0.859659 0.901841 0.747982 Cu\n0.112593 0.116248 0.496140 O\n0.108810 0.117296 0.994436 O\n0.114590 0.616341 0.495710 O\n0.112585 0.609886 0.993578 O\n0.611394 0.115434 0.495540 O\n0.608464 0.115233 0.990956 O\n0.615285 0.614625 0.496112 O\n0.613086 0.618579 0.992906 O\n0.126517 0.361916 0.997892 O\n0.134763 0.369947 0.507299 O\n0.133008 0.861481 0.998141 O\n0.135084 0.869419 0.505250 O\n0.626243 0.367844 0.996810 O\n0.632802 0.367370 0.503703 O\n0.631422 0.867439 0.999367 O\n0.635179 0.868737 0.506823 O\n0.362298 0.130539 0.496411 O\n0.359705 0.128430 0.991872 O\n0.365988 0.631225 0.496250 O\n0.366205 0.627366 0.993517 O\n0.861647 0.128540 0.495749 O\n0.860618 0.134373 0.994708 O\n0.864552 0.629215 0.496331 O\n0.859331 0.628915 0.991947 O\n0.375098 0.380650 0.996576 O\n0.384396 0.388218 0.506700 O\n0.385329 0.879467 0.997912 O\n0.384790 0.888295 0.506521 O\n0.878852 0.382957 0.996726 O\n0.885017 0.387409 0.506825 O\n0.879822 0.885998 0.999718 O\n0.884614 0.885382 0.505982 O\n0.072058 0.094028 0.144988 O\n0.066177 0.088511 0.632851 O\n0.071340 0.577125 0.142294 O\n0.081779 0.589265 0.637091 O\n0.572306 0.081613 0.144165 O\n0.576371 0.088313 0.637479 O\n0.573392 0.594038 0.146939 O\n0.578472 0.583884 0.636337 O\n0.437004 0.412082 0.367481 O\n0.437435 0.415620 0.859383 O\n0.439609 0.909634 0.367949 O\n0.437655 0.912044 0.858519 O\n0.942052 0.409239 0.368797 O\n0.938127 0.410048 0.858660 O\n0.935405 0.912022 0.367613 O\n0.924687 0.925729 0.862375 O\n0.320166 0.310637 0.143376 O\n0.327266 0.299278 0.635898 O\n0.337584 0.812772 0.145696 O\n0.331754 0.800036 0.635679 O\n0.834225 0.314425 0.146333 O\n0.816298 0.293066 0.634226 O\n0.820672 0.810124 0.143570 O\n0.827914 0.800090 0.638098 O\n0.188065 0.206834 0.368067 O\n0.187215 0.198445 0.858666 O\n0.196261 0.705672 0.365474 O\n0.190260 0.685606 0.859376 O\n0.696970 0.204340 0.366448 O\n0.687569 0.198475 0.860606 O\n0.690133 0.706864 0.369307 O\n0.675275 0.698016 0.860530 O\n0.474679 0.047449 0.266624 O\n0.454310 0.054507 0.749034 O\n0.476949 0.535728 0.262929 O\n0.449994 0.547818 0.746178 O\n0.977572 0.035035 0.263617 O\n0.957055 0.046517 0.749238 O\n0.976038 0.545556 0.266311 O\n0.960498 0.521559 0.734382 O\n0.210972 0.453168 0.253347 O\n0.204922 0.439316 0.747596 O\n0.226922 0.974886 0.260346 O\n0.210748 0.961768 0.735083 O\n0.727483 0.475230 0.261644 O\n0.708011 0.454861 0.750540 O\n0.710254 0.953421 0.252981 O\n0.696316 0.944425 0.746557 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.374931660619467,
"density_atomic": 0.07236445242639336,
"volume": 1989.9273078376689,
"volume_molar": 8.32195996525437,
"formula_full": "Ba8 Sr24 Co16 Cu16 O80",
"formula_reduced": "BaSr3Co2(CuO5)2",
"formula_anonymous": "AB2C2D3E10",
"energy": -915.55150746,
"energy_per_atom": -6.357996579583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -834.38350746,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9993737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.656000Z",
"spacegroup": 1
},
{
"id": "mp-756533",
"created_at": "2022-09-04T14:40:19.497322Z",
"structure_string": "Li4 Cu3 W1 O8\n1.0\n5.825628 0.000000 0.000000\n-0.344181 5.926105 0.000000\n-2.559942 -2.913877 4.573123\nLi Cu W O\n4 3 1 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 W\n0.257024 0.715795 0.443822 O\n0.762768 0.804994 0.042056 O\n0.233645 0.214054 0.439457 O\n0.742976 0.284205 0.556178 O\n0.796879 0.254784 0.042284 O\n0.237232 0.195006 0.957944 O\n0.766355 0.785946 0.560543 O\n0.203121 0.745216 0.957716 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cu",
"W",
"O"
],
"chemical_system": "Cu-Li-O-W",
"density": 5.576918749928086,
"density_atomic": 0.1013432923401268,
"volume": 157.87922052404855,
"volume_molar": 5.9423180567181335,
"formula_full": "Li4 Cu3 W1 O8",
"formula_reduced": "Li4Cu3WO8",
"formula_anonymous": "AB3C4D8",
"energy": -99.69777973,
"energy_per_atom": -6.231111233125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.76377973,
"band_gap": 0.1720000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9994766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.130000Z",
"spacegroup": 2
}
]
}