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{
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{
"id": "mp-1232326",
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"structure_string": "La2 Au1 O4\n1.0\n-2.102335 2.102335 6.212200\n2.102335 -2.102335 6.212200\n2.102335 2.102335 -6.212200\nLa Au O\n2 1 4\ndirect\n0.846793 0.846793 0.000000 La\n0.153207 0.153207 0.000000 La\n0.500000 0.500000 0.000000 Au\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Cs4 Na4 B20 O34\n1.0\n3.317406 11.045526 0.000000\n-3.317406 11.045526 0.000000\n0.000000 2.825296 10.840723\nCs Na B O\n4 4 20 34\ndirect\n0.245126 0.634161 0.596588 Cs\n0.365839 0.754874 0.903412 Cs\n0.754874 0.365839 0.403412 Cs\n0.634161 0.245126 0.096588 Cs\n0.311945 0.220623 0.183907 Na\n0.220623 0.311945 0.683907 Na\n0.688055 0.779377 0.816093 Na\n0.779377 0.688055 0.316093 Na\n0.252371 0.858608 0.262231 B\n0.747629 0.141392 0.737769 B\n0.205921 0.484502 0.349182 B\n0.515498 0.794079 0.150818 B\n0.858608 0.252371 0.762231 B\n0.750184 0.890581 0.003172 B\n0.966054 0.324249 0.858941 B\n0.484502 0.205921 0.849182 B\n0.109419 0.249816 0.496828 B\n0.794079 0.515498 0.650818 B\n0.675751 0.033946 0.641059 B\n0.114468 0.554247 0.937443 B\n0.324249 0.966054 0.358941 B\n0.554247 0.114468 0.437443 B\n0.033946 0.675751 0.141059 B\n0.141392 0.747629 0.237769 B\n0.890581 0.750184 0.503172 B\n0.445753 0.885532 0.562557 B\n0.249816 0.109419 0.996828 B\n0.885532 0.445753 0.062557 B\n0.843612 0.809781 0.617962 O\n0.549310 0.090005 0.974242 O\n0.109147 0.890853 0.250000 O\n0.055615 0.786946 0.142062 O\n0.746517 0.422754 0.678084 O\n0.577246 0.253483 0.821916 O\n0.090005 0.549310 0.474242 O\n0.086517 0.552311 0.255516 O\n0.890853 0.109147 0.750000 O\n0.897832 0.735541 0.917428 O\n0.156388 0.190219 0.382038 O\n0.590956 0.750188 0.648874 O\n0.913483 0.447689 0.744484 O\n0.102168 0.264459 0.082572 O\n0.786946 0.055615 0.642062 O\n0.944385 0.213054 0.857938 O\n0.190219 0.156388 0.882038 O\n0.179925 0.532172 0.038379 O\n0.213054 0.944385 0.357938 O\n0.532172 0.179925 0.538379 O\n0.422754 0.746517 0.178084 O\n0.750188 0.590956 0.148874 O\n0.249812 0.409044 0.851126 O\n0.552311 0.086517 0.755516 O\n0.264459 0.102168 0.582572 O\n0.409044 0.249812 0.351126 O\n0.809781 0.843612 0.117962 O\n0.820075 0.467828 0.961621 O\n0.735541 0.897832 0.417428 O\n0.450690 0.909995 0.025758 O\n0.253483 0.577246 0.321916 O\n0.909995 0.450690 0.525758 O\n0.467828 0.820075 0.461621 O\n0.447689 0.913483 0.244484 O\n",
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"elements": [
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],
"chemical_system": "B-Cs-Na-O",
"density": 2.8922979360790504,
"density_atomic": 0.07804020799072675,
"volume": 794.4622598567042,
"volume_molar": 7.716715415104468,
"formula_full": "Cs4 Na4 B20 O34",
"formula_reduced": "Cs2Na2B10O17",
"formula_anonymous": "A2B2C10D17",
"energy": -483.50280203,
"energy_per_atom": -7.798432290806452,
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"updated_at": "2021-11-28T01:34:32.722000Z",
"spacegroup": 15
},
{
"id": "mp-1204489",
"created_at": "2022-09-04T14:39:39.751755Z",
"structure_string": "Al4 Sb8 Te8 Br4 Cl16\n1.0\n0.000000 -8.498496 0.000000\n-10.797466 4.249248 0.000000\n2.028853 0.000000 -13.500845\nAl Sb Te Br Cl\n4 8 8 4 16\ndirect\n0.106971 0.462494 0.671684 Al\n0.644478 0.537506 0.828316 Al\n0.893029 0.537506 0.328316 Al\n0.355522 0.462494 0.171684 Al\n0.186028 0.128330 0.608396 Sb\n0.057698 0.871670 0.891604 Sb\n0.813972 0.871670 0.391604 Sb\n0.942302 0.128330 0.108396 Sb\n0.312439 0.881124 0.391224 Sb\n0.431316 0.118876 0.108776 Sb\n0.687561 0.118876 0.608776 Sb\n0.568684 0.881124 0.891224 Sb\n0.055798 0.858401 0.540359 Te\n0.197397 0.141599 0.959641 Te\n0.944202 0.141599 0.459641 Te\n0.802603 0.858401 0.040359 Te\n0.452030 0.151213 0.464212 Te\n0.300817 0.848787 0.035788 Te\n0.547970 0.848787 0.535788 Te\n0.699183 0.151213 0.964212 Te\n0.375173 0.000000 0.750000 Br\n0.624827 0.000000 0.250000 Br\n0.124849 0.000000 0.250000 Br\n0.875151 0.000000 0.750000 Br\n0.866219 0.406788 0.586596 Cl\n0.459432 0.593212 0.913404 Cl\n0.133781 0.593212 0.413404 Cl\n0.540568 0.406788 0.086596 Cl\n0.291809 0.419505 0.578401 Cl\n0.872304 0.580495 0.921599 Cl\n0.708191 0.580495 0.421599 Cl\n0.127696 0.419505 0.078401 Cl\n0.055168 0.344095 0.784460 Cl\n0.711073 0.655905 0.715540 Cl\n0.944832 0.655905 0.215540 Cl\n0.288927 0.344095 0.284460 Cl\n0.200609 0.660566 0.722120 Cl\n0.540043 0.339434 0.777880 Cl\n0.799391 0.339434 0.277880 Cl\n0.459957 0.660566 0.222120 Cl\n",
"nsites": 40,
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],
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"density_atomic": 0.0322875521431084,
"volume": 1238.8675308275974,
"volume_molar": 18.651586634093576,
"formula_full": "Al4 Sb8 Te8 Br4 Cl16",
"formula_reduced": "AlSb2Te2BrCl4",
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"updated_at": "2021-11-28T01:34:30.990000Z",
"spacegroup": 15
},
{
"id": "mp-22712",
"created_at": "2022-09-04T14:39:39.794289Z",
"structure_string": "Y1 Pd2 Pb1\n1.0\n0.000000 3.455651 3.455651\n3.455651 0.000000 3.455651\n3.455651 3.455651 0.000000\nY Pd Pb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Y\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n0.000000 0.000000 0.000000 Pb\n",
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},
{
"id": "mp-1227323",
"created_at": "2022-09-04T14:39:39.572711Z",
"structure_string": "Ca2 Al4 Si4 O16\n1.0\n-2.576087 -4.461913 0.000000\n-5.152150 -0.000014 -0.000011\n-0.000034 0.000019 -14.989656\nCa Al Si O\n2 4 4 16\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.666649 0.666666 0.642250 Al\n0.333351 0.333334 0.357750 Al\n0.666685 0.666666 0.142250 Al\n0.333315 0.333334 0.857750 Al\n0.333310 0.333329 0.636659 Si\n0.666690 0.666671 0.363341 Si\n0.333361 0.333329 0.136659 Si\n0.666639 0.666671 0.863341 Si\n0.377178 0.012828 0.597607 O\n0.012811 0.609978 0.597610 O\n0.609958 0.377189 0.597613 O\n0.622822 0.987172 0.402393 O\n0.987189 0.390022 0.402390 O\n0.390042 0.622811 0.402387 O\n0.609994 0.012828 0.097607 O\n0.012852 0.377189 0.097613 O\n0.377212 0.609978 0.097610 O\n0.390006 0.987172 0.902393 O\n0.987148 0.622811 0.902387 O\n0.622788 0.390022 0.902390 O\n0.666622 0.666681 0.756756 O\n0.333303 0.333319 0.743244 O\n0.333378 0.333319 0.243244 O\n0.666697 0.666681 0.256756 O\n",
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],
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"density_atomic": 0.07545234927021403,
"volume": 344.5883428611003,
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"formula_full": "Ca2 Al4 Si4 O16",
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"spacegroup": 165
},
{
"id": "mp-1225037",
"created_at": "2022-09-04T14:39:39.584865Z",
"structure_string": "Er2 Al3 Ga1\n1.0\n4.785722 -2.750075 0.000000\n4.785722 2.750075 0.000000\n3.205415 0.000000 4.493480\nEr Al Ga\n2 3 1\ndirect\n0.124080 0.124080 0.124080 Er\n0.875920 0.875920 0.875920 Er\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Ga\n",
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"spacegroup": 166
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{
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"created_at": "2022-09-04T14:39:39.632822Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.164854 0.000000 0.000000\n-0.012402 6.233793 0.000000\n-0.001972 -1.370280 11.335121\nCa H O\n2 32 20\ndirect\n0.992809 0.983745 0.516026 Ca\n0.009236 0.978310 0.016347 Ca\n0.385758 0.931091 0.365881 H\n0.363560 0.689790 0.398023 H\n0.726975 0.083250 0.296883 H\n0.638348 0.269424 0.396046 H\n0.040800 0.318894 0.353722 H\n0.290454 0.347379 0.394191 H\n0.862239 0.678876 0.304929 H\n0.708159 0.603254 0.404175 H\n0.273795 0.080379 0.797124 H\n0.361535 0.266437 0.896614 H\n0.617407 0.931404 0.867297 H\n0.636894 0.689542 0.899246 H\n0.135574 0.666623 0.804906 H\n0.291468 0.599052 0.905258 H\n0.959556 0.319675 0.856590 H\n0.709221 0.346785 0.894847 H\n0.729449 0.189628 0.716147 H\n0.613086 0.287127 0.606835 H\n0.373362 0.745554 0.611506 H\n0.444210 0.990258 0.630854 H\n0.814987 0.747033 0.725273 H\n0.718939 0.625893 0.607796 H\n0.264112 0.389191 0.602249 H\n0.020337 0.452257 0.630582 H\n0.559384 0.984989 0.131915 H\n0.629071 0.740402 0.113112 H\n0.272910 0.184648 0.216242 H\n0.389946 0.282276 0.107245 H\n0.738513 0.382980 0.103777 H\n0.982183 0.447032 0.131782 H\n0.187530 0.744484 0.225488 H\n0.283465 0.620928 0.108662 H\n0.490493 0.489017 0.436603 O\n0.509684 0.487776 0.937482 O\n0.493971 0.506821 0.568098 O\n0.507348 0.503193 0.068945 O\n0.279889 0.815191 0.368798 O\n0.722262 0.128972 0.381869 O\n0.176546 0.239156 0.357369 O\n0.856529 0.668560 0.388947 O\n0.277582 0.125781 0.882140 O\n0.721742 0.814602 0.870178 O\n0.142769 0.662626 0.889457 O\n0.823045 0.239726 0.857534 O\n0.675743 0.150264 0.633313 O\n0.313012 0.896090 0.633652 O\n0.858139 0.698458 0.642022 O\n0.120217 0.326638 0.624103 O\n0.690113 0.890974 0.135258 O\n0.327881 0.144921 0.133786 O\n0.882933 0.320459 0.124132 O\n0.144196 0.693771 0.142362 O\n",
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"volume": 435.61350284797044,
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"formula_full": "Ca2 H32 O20",
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{
"id": "mp-1212827",
"created_at": "2022-09-04T14:39:39.801260Z",
"structure_string": "Dy1 Al3 B4 O12\n1.0\n3.638913 -4.680150 0.000000\n3.638913 4.680150 0.000000\n-2.380411 0.000000 5.429469\nDy Al B O\n1 3 4 12\ndirect\n0.500000 0.500000 0.500000 Dy\n0.055751 0.944249 0.500000 Al\n0.944249 0.500000 0.055751 Al\n0.500000 0.055751 0.944249 Al\n0.443233 0.556767 0.000000 B\n0.556767 0.000000 0.443233 B\n0.000000 0.443233 0.556767 B\n0.000000 0.000000 0.000000 B\n0.279223 0.528654 0.128380 O\n0.528654 0.128380 0.279223 O\n0.720777 0.871620 0.471346 O\n0.128380 0.279223 0.528654 O\n0.471346 0.720777 0.871620 O\n0.871620 0.471346 0.720777 O\n0.851320 0.148680 0.000000 O\n0.148680 0.000000 0.851320 O\n0.000000 0.851320 0.148680 O\n0.591502 0.408498 0.000000 O\n0.408498 0.000000 0.591502 O\n0.000000 0.591502 0.408498 O\n",
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"formula_full": "Dy1 Al3 B4 O12",
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{
"id": "mp-1212337",
"created_at": "2022-09-04T14:39:39.388413Z",
"structure_string": "Ho4 Si10 Rh6\n1.0\n-2.872769 4.962303 5.794372\n2.872769 -4.962303 5.794372\n2.872769 4.962303 -5.794372\nHo Si Rh\n4 10 6\ndirect\n0.636705 0.868707 0.767999 Ho\n0.363295 0.131293 0.232001 Ho\n0.100708 0.368707 0.732001 Ho\n0.899292 0.631293 0.267999 Ho\n0.276762 0.026762 0.750000 Si\n0.723238 0.973238 0.250000 Si\n0.723238 0.473238 0.750000 Si\n0.276762 0.526762 0.250000 Si\n0.450627 0.606365 0.844262 Si\n0.549373 0.393635 0.155738 Si\n0.762104 0.106365 0.655738 Si\n0.237896 0.893635 0.344262 Si\n0.000000 0.750000 0.750000 Si\n0.000000 0.250000 0.250000 Si\n0.249682 0.639427 0.610255 Rh\n0.750318 0.360573 0.389745 Rh\n0.029171 0.139427 0.889745 Rh\n0.970829 0.860573 0.110255 Rh\n0.500000 0.750000 0.250000 Rh\n0.500000 0.250000 0.750000 Rh\n",
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