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{
"id": "mp-1111965",
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"structure_string": "Cs2 Rb1 Ir1 F6\n1.0\n0.000000 4.724682 4.724682\n4.724682 0.000000 4.724682\n4.724682 4.724682 0.000000\nCs Rb Ir F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ir\n0.783659 0.216341 0.216341 F\n0.216341 0.216341 0.783659 F\n0.216341 0.783659 0.783659 F\n0.216341 0.783659 0.216341 F\n0.783659 0.216341 0.783659 F\n0.783659 0.783659 0.216341 F\n",
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{
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"structure_string": "Mg4 Cu2 W2 O12\n1.0\n5.175746 0.000000 0.000000\n0.000000 5.001219 0.000000\n0.000000 4.851618 8.527565\nMg Cu W O\n4 2 2 12\ndirect\n0.051994 0.294410 0.732203 Mg\n0.551994 0.705590 0.767797 Mg\n0.948006 0.705590 0.267797 Mg\n0.448006 0.294410 0.232203 Mg\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.289708 0.700777 0.608877 O\n0.789708 0.299223 0.891123 O\n0.710292 0.299223 0.391123 O\n0.210292 0.700777 0.108877 O\n0.200873 0.361301 0.447653 O\n0.700873 0.638699 0.052347 O\n0.799127 0.638699 0.552347 O\n0.299127 0.361301 0.947653 O\n0.392559 0.038479 0.802759 O\n0.892559 0.961521 0.697241 O\n0.107441 0.038479 0.302759 O\n0.607441 0.961521 0.197241 O\n",
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"volume_molar": 6.646526991212457,
"formula_full": "Mg4 Cu2 W2 O12",
"formula_reduced": "Mg2CuWO6",
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"updated_at": "2021-11-28T01:40:02.703000Z",
"spacegroup": 14
},
{
"id": "mp-754085",
"created_at": "2022-09-04T14:48:31.179283Z",
"structure_string": "Li4 Bi2 S4\n1.0\n3.997843 0.000000 0.000000\n0.000000 4.026448 0.000000\n0.000000 0.000000 13.499547\nLi Bi S\n4 2 4\ndirect\n0.429055 0.500000 0.242907 Li\n0.070945 0.000000 0.742907 Li\n0.929055 0.000000 0.257093 Li\n0.570945 0.500000 0.757093 Li\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.431662 0.000000 0.352965 S\n0.068338 0.500000 0.852965 S\n0.931662 0.500000 0.147035 S\n0.568338 0.000000 0.647035 S\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Bi-Li-S",
"density": 4.386139744477713,
"density_atomic": 0.04601855474814546,
"volume": 217.30365185801492,
"volume_molar": 13.086331791510014,
"formula_full": "Li4 Bi2 S4",
"formula_reduced": "Li2BiS2",
"formula_anonymous": "AB2C2",
"energy": -42.22067175,
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"updated_at": "2021-11-28T01:40:02.685000Z",
"spacegroup": 58
},
{
"id": "mp-753239",
"created_at": "2022-09-04T14:48:16.421198Z",
"structure_string": "Li2 Sn2 P2 H2 O10\n1.0\n5.925812 -0.108485 0.093093\n-2.437245 7.757407 0.206424\n-0.667920 -1.982073 4.731439\nLi Sn P H O\n2 2 2 2 10\ndirect\n0.399116 0.824072 0.749908 Li\n0.600884 0.175928 0.250092 Li\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.354629 0.220263 0.649675 P\n0.645371 0.779737 0.350325 P\n0.047911 0.300209 0.372323 H\n0.952089 0.699791 0.627677 H\n0.065148 0.760681 0.819913 O\n0.216485 0.352911 0.677270 O\n0.376337 0.691396 0.356729 O\n0.240872 0.049644 0.362733 O\n0.336107 0.135947 0.889735 O\n0.663893 0.864053 0.110265 O\n0.759128 0.950356 0.637267 O\n0.623663 0.308604 0.643271 O\n0.783515 0.647089 0.322730 O\n0.934852 0.239319 0.180087 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.5934237123363033,
"density_atomic": 0.08195984301718474,
"volume": 219.61974715136887,
"volume_molar": 7.3476723945619575,
"formula_full": "Li2 Sn2 P2 H2 O10",
"formula_reduced": "LiSnPHO5",
"formula_anonymous": "ABCDE5",
"energy": -119.26107679,
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"updated_at": "2021-11-28T01:40:02.678000Z",
"spacegroup": 2
},
{
"id": "mp-1211407",
"created_at": "2022-09-04T14:48:15.041468Z",
"structure_string": "La6 Ni6 Bi8\n1.0\n-4.985519 4.985519 4.985519\n4.985519 -4.985519 4.985519\n4.985519 4.985519 -4.985519\nLa Ni Bi\n6 6 8\ndirect\n0.125000 0.875000 0.250000 La\n0.375000 0.625000 0.750000 La\n0.875000 0.250000 0.125000 La\n0.625000 0.750000 0.375000 La\n0.250000 0.125000 0.875000 La\n0.750000 0.375000 0.625000 La\n0.625000 0.375000 0.250000 Ni\n0.875000 0.125000 0.750000 Ni\n0.375000 0.250000 0.625000 Ni\n0.125000 0.750000 0.875000 Ni\n0.250000 0.625000 0.375000 Ni\n0.750000 0.875000 0.125000 Ni\n0.344123 0.344123 0.344123 Bi\n0.155877 0.500000 0.000000 Bi\n0.000000 0.155877 0.500000 Bi\n0.844123 0.844123 0.844123 Bi\n0.500000 0.000000 0.155877 Bi\n0.655877 0.500000 0.000000 Bi\n0.500000 0.000000 0.655877 Bi\n0.000000 0.655877 0.500000 Bi\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Bi-La-Ni",
"density": 9.572702338816779,
"density_atomic": 0.04034956687355293,
"volume": 495.66826981503425,
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"formula_full": "La6 Ni6 Bi8",
"formula_reduced": "La3Ni3Bi4",
"formula_anonymous": "A3B3C4",
"energy": -108.28111609,
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"updated_at": "2021-11-28T01:40:02.639000Z",
"spacegroup": 220
},
{
"id": "mp-999539",
"created_at": "2022-09-04T14:48:31.026842Z",
"structure_string": "Mn4 O4\n1.0\n-1.733344 -3.003434 -0.000003\n-5.111075 2.952070 -0.000013\n-0.000013 0.000002 -5.454520\nMn O\n4 4\ndirect\n0.499904 0.829600 0.498417 Mn\n0.500095 0.170395 0.998430 Mn\n0.999782 0.329531 0.498371 Mn\n0.000219 0.670479 0.998363 Mn\n0.000054 0.334426 0.115148 O\n0.500086 0.834389 0.115200 O\n0.499915 0.165608 0.615203 O\n0.999947 0.665573 0.615147 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.220446787357943,
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"volume": 111.64163856787277,
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"formula_full": "Mn4 O4",
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"energy": -72.23203113,
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"updated_at": "2021-11-28T01:40:02.590000Z",
"spacegroup": 186
},
{
"id": "mp-1301849",
"created_at": "2022-09-04T14:48:15.854177Z",
"structure_string": "Ca4 Mn8 O16\n1.0\n3.152619 5.459450 -0.000497\n2.963724 -1.711617 10.147155\n6.346072 -0.023650 -0.138180\nCa Mn O\n4 8 16\ndirect\n0.016375 0.011075 0.967532 Ca\n0.516507 0.511290 0.967411 Ca\n0.936415 0.311323 0.127113 Ca\n0.436090 0.811114 0.127709 Ca\n0.437261 0.314403 0.620859 Mn\n0.936344 0.813486 0.621832 Mn\n0.686044 0.060472 0.627614 Mn\n0.185927 0.560756 0.628229 Mn\n0.942325 0.314494 0.620647 Mn\n0.441747 0.813495 0.621960 Mn\n0.859165 0.612643 0.281725 Mn\n0.359653 0.113597 0.280420 Mn\n0.561676 0.166205 0.875074 O\n0.062549 0.665648 0.874511 O\n0.303752 0.457640 0.393257 O\n0.803861 0.957062 0.392916 O\n0.558364 0.182494 0.429039 O\n0.059320 0.682275 0.430803 O\n0.777387 0.409471 0.445362 O\n0.277671 0.910698 0.444634 O\n0.012334 0.182589 0.429246 O\n0.509929 0.682330 0.430776 O\n0.877831 0.440209 0.815756 O\n0.376838 0.939641 0.816556 O\n0.101016 0.222891 0.797770 O\n0.600693 0.722646 0.798544 O\n0.306505 0.440233 0.815956 O\n0.806414 0.939821 0.816760 O\n",
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],
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"volume": 355.2915958468581,
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"formula_full": "Ca4 Mn8 O16",
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{
"id": "mp-1200737",
"created_at": "2022-09-04T14:48:13.818108Z",
"structure_string": "Cr4 C128 O20\n1.0\n16.269150 0.000000 0.000000\n0.000000 9.246097 0.000000\n0.000000 8.538475 17.531859\nCr C O\n4 128 20\ndirect\n0.478855 0.850789 0.504804 Cr\n0.021145 0.850789 0.004804 Cr\n0.521145 0.149211 0.495196 Cr\n0.978855 0.149211 0.995196 Cr\n0.370318 0.902827 0.695427 C\n0.129682 0.902827 0.195427 C\n0.629682 0.097173 0.304573 C\n0.870318 0.097173 0.804573 C\n0.389102 0.774298 0.766125 C\n0.110898 0.774298 0.266125 C\n0.610898 0.225702 0.233875 C\n0.889102 0.225702 0.733875 C\n0.457820 0.672709 0.785622 C\n0.042180 0.672709 0.285622 C\n0.542180 0.327291 0.214378 C\n0.957820 0.327291 0.714378 C\n0.468067 0.556980 0.851267 C\n0.031933 0.556980 0.351267 C\n0.531933 0.443020 0.148733 C\n0.968067 0.443020 0.648733 C\n0.414827 0.528175 0.907533 C\n0.085173 0.528175 0.407533 C\n0.585173 0.471825 0.092467 C\n0.914827 0.471825 0.592467 C\n0.347943 0.602056 0.903624 C\n0.152057 0.602056 0.403624 C\n0.652057 0.397944 0.096376 C\n0.847943 0.397944 0.596376 C\n0.327842 0.733666 0.833436 C\n0.172158 0.733666 0.333436 C\n0.672158 0.266334 0.166564 C\n0.827842 0.266334 0.666564 C\n0.260875 0.832287 0.814052 C\n0.239125 0.832287 0.314052 C\n0.739125 0.167713 0.185948 C\n0.760875 0.167713 0.685948 C\n0.236785 0.958143 0.747774 C\n0.263215 0.958143 0.247774 C\n0.763215 0.041857 0.252226 C\n0.736785 0.041857 0.752226 C\n0.165232 0.054042 0.730995 C\n0.334768 0.054042 0.230995 C\n0.834768 0.945958 0.269005 C\n0.665232 0.945958 0.769005 C\n0.154401 0.162645 0.663561 C\n0.345599 0.162645 0.163561 C\n0.845599 0.837355 0.336439 C\n0.654401 0.837355 0.836439 C\n0.207687 0.200301 0.606624 C\n0.292313 0.200301 0.106624 C\n0.792313 0.799699 0.393376 C\n0.707687 0.799699 0.893376 C\n0.274443 0.124601 0.612427 C\n0.225557 0.124601 0.112427 C\n0.725557 0.875399 0.387573 C\n0.774443 0.875399 0.887573 C\n0.299130 0.997755 0.681634 C\n0.200870 0.997755 0.181634 C\n0.700870 0.002245 0.318366 C\n0.799130 0.002245 0.818366 C\n0.287419 0.189105 0.383628 C\n0.212581 0.189105 0.883628 C\n0.712581 0.810895 0.616372 C\n0.787419 0.810895 0.116372 C\n0.294204 0.340665 0.320482 C\n0.205796 0.340665 0.820482 C\n0.705796 0.659335 0.679518 C\n0.794204 0.659335 0.179518 C\n0.361960 0.443825 0.297777 C\n0.138040 0.443825 0.797777 C\n0.638040 0.556175 0.702223 C\n0.861960 0.556175 0.202223 C\n0.363849 0.577378 0.238368 C\n0.136151 0.577378 0.738368 C\n0.636151 0.422622 0.761632 C\n0.863849 0.422622 0.261632 C\n0.298690 0.622900 0.192532 C\n0.201310 0.622900 0.692532 C\n0.701310 0.377100 0.807468 C\n0.798690 0.377100 0.307468 C\n0.229743 0.553184 0.200215 C\n0.270257 0.553184 0.700215 C\n0.770257 0.446816 0.799785 C\n0.729743 0.446816 0.299785 C\n0.219871 0.404451 0.265402 C\n0.280129 0.404451 0.765402 C\n0.780129 0.595549 0.734598 C\n0.719871 0.595549 0.234598 C\n0.152653 0.305993 0.288881 C\n0.347347 0.305993 0.788881 C\n0.847347 0.694007 0.711119 C\n0.652653 0.694007 0.211119 C\n0.137621 0.163568 0.351271 C\n0.362379 0.163568 0.851271 C\n0.862379 0.836432 0.648729 C\n0.637621 0.836432 0.148729 C\n0.064280 0.071414 0.373928 C\n0.435720 0.071414 0.873928 C\n0.935720 0.928586 0.626072 C\n0.564280 0.928586 0.126072 C\n0.068243 0.944567 0.436390 C\n0.431757 0.944567 0.936390 C\n0.931757 0.055433 0.563610 C\n0.568243 0.055433 0.063610 C\n0.131375 0.878089 0.483247 C\n0.368625 0.878089 0.983247 C\n0.868625 0.121911 0.516753 C\n0.631375 0.121911 0.016753 C\n0.199214 0.953623 0.466873 C\n0.300786 0.953623 0.966873 C\n0.800786 0.046377 0.533127 C\n0.699214 0.046377 0.033127 C\n0.214367 0.098714 0.402960 C\n0.285633 0.098714 0.902960 C\n0.785633 0.901286 0.597040 C\n0.714367 0.901286 0.097040 C\n0.496474 0.459982 0.606425 C\n0.003526 0.459982 0.106425 C\n0.503526 0.540018 0.393575 C\n0.996474 0.540018 0.893575 C\n0.468154 0.600538 0.436133 C\n0.031846 0.600538 0.936133 C\n0.531846 0.399462 0.563867 C\n0.968154 0.399462 0.063867 C\n0.424696 0.935384 0.627690 C\n0.075304 0.935384 0.127690 C\n0.575304 0.064616 0.372310 C\n0.924696 0.064616 0.872310 C\n0.362770 0.118017 0.429851 C\n0.137230 0.118017 0.929851 C\n0.637230 0.881983 0.570149 C\n0.862770 0.881983 0.070149 C\n0.445301 0.630025 0.488620 O\n0.054699 0.630025 0.988620 O\n0.554699 0.369975 0.511380 O\n0.945301 0.369975 0.011380 O\n0.427476 0.826028 0.604780 O\n0.072524 0.826028 0.104780 O\n0.572524 0.173972 0.395220 O\n0.927476 0.173972 0.895220 O\n0.375145 0.967487 0.451531 O\n0.124855 0.967487 0.951531 O\n0.624855 0.032513 0.548469 O\n0.875145 0.032513 0.048469 O\n0.461730 0.070744 0.596843 O\n0.038270 0.070744 0.096843 O\n0.538270 0.929256 0.403157 O\n0.961730 0.929256 0.903157 O\n0.410784 0.212180 0.442944 O\n0.089216 0.212180 0.942944 O\n0.589216 0.787820 0.557056 O\n0.910784 0.787820 0.057056 O\n",
"nsites": 152,
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"elements": [
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"volume": 2637.249858994767,
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"formula_full": "Cr4 C128 O20",
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