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{
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"results": [
{
"id": "mp-850198",
"created_at": "2022-09-04T14:48:31.414606Z",
"structure_string": "Li8 Co4 O2 F14\n1.0\n4.187705 -0.023808 4.254114\n4.201551 -0.037482 -4.268153\n-0.061298 8.387058 0.013873\nLi Co O F\n8 4 2 14\ndirect\n0.994589 0.998695 0.003441 Li\n0.494566 0.498649 0.503350 Li\n0.515144 0.995012 0.244878 Li\n0.015211 0.494986 0.744908 Li\n0.747894 0.997477 0.627248 Li\n0.247993 0.497396 0.127272 Li\n0.999800 0.256031 0.372093 Li\n0.499710 0.756104 0.872163 Li\n0.506059 0.255987 0.893700 Co\n0.731616 0.481554 0.118996 Co\n0.006098 0.755998 0.393456 Co\n0.231627 0.981515 0.618951 Co\n0.004654 0.763481 0.615947 O\n0.504448 0.263333 0.115868 O\n0.245083 0.008146 0.373305 F\n0.744840 0.507817 0.873516 F\n0.261545 0.001367 0.868762 F\n0.761351 0.501188 0.368623 F\n0.482653 0.227771 0.644765 F\n0.982771 0.727869 0.144760 F\n0.492011 0.772753 0.627397 F\n0.991998 0.272720 0.127197 F\n0.732479 0.013044 0.867595 F\n0.232360 0.513095 0.367569 F\n0.776669 0.997752 0.379328 F\n0.276648 0.497864 0.879314 F\n0.010100 0.231201 0.612881 F\n0.510085 0.731195 0.112716 F\n",
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"formula_full": "Li8 Co4 O2 F14",
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"spacegroup": 8
},
{
"id": "mp-1233742",
"created_at": "2022-09-04T14:40:19.198701Z",
"structure_string": "Rb2 Mg1 Nb2 Te2 O12\n1.0\n-5.321603 0.110437 -5.392030\n5.410327 -5.407280 0.044052\n-5.257792 -5.269968 0.049565\nRb Mg Nb Te O\n2 1 2 2 12\ndirect\n0.802289 0.398414 0.385932 Rb\n0.341939 0.789415 0.560706 Rb\n0.056095 0.253706 0.801705 Mg\n0.472637 0.485077 0.969634 Nb\n0.500298 0.002036 0.015251 Nb\n0.009569 0.005508 0.493046 Te\n0.922758 0.856601 0.070572 Te\n0.799430 0.834773 0.380268 O\n0.539960 0.272511 0.897422 O\n0.182505 0.826671 0.973262 O\n0.167386 0.261488 0.263062 O\n0.311415 0.460983 0.837230 O\n0.229400 0.931370 0.308432 O\n0.215544 0.144160 0.595593 O\n0.439209 0.725861 0.074786 O\n0.743456 0.146789 0.075011 O\n0.821280 0.729772 0.712306 O\n0.674413 0.569432 0.141748 O\n0.797201 0.091147 0.684776 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Mg-Nb-O-Rb-Te",
"density": 4.477412409771483,
"density_atomic": 0.061854623974244766,
"volume": 307.17186168509056,
"volume_molar": 9.73595888725719,
"formula_full": "Rb2 Mg1 Nb2 Te2 O12",
"formula_reduced": "Rb2MgNb2(TeO6)2",
"formula_anonymous": "AB2C2D2E12",
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"updated_at": "2021-11-28T01:34:54.251000Z",
"spacegroup": 1
},
{
"id": "mp-9921",
"created_at": "2022-09-04T14:41:00.773517Z",
"structure_string": "Zr2 S6\n1.0\n3.658647 0.000000 0.000000\n0.000000 5.201951 0.000000\n0.000000 1.142591 9.683368\nZr S\n2 6\ndirect\n0.250000 0.718427 0.643309 Zr\n0.750000 0.281573 0.356691 Zr\n0.250000 0.117284 0.193771 S\n0.750000 0.882716 0.806229 S\n0.750000 0.761088 0.449361 S\n0.250000 0.238912 0.550639 S\n0.750000 0.483746 0.807234 S\n0.250000 0.516254 0.192766 S\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "S-Zr",
"density": 3.3773767276362507,
"density_atomic": 0.043408700420773605,
"volume": 184.2948515494265,
"volume_molar": 13.87311921717438,
"formula_full": "Zr2 S6",
"formula_reduced": "ZrS3",
"formula_anonymous": "AB3",
"energy": -54.51765566,
"energy_per_atom": -6.8147069575,
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"updated_at": "2021-11-28T01:35:10.242000Z",
"spacegroup": 11
},
{
"id": "mp-1103026",
"created_at": "2022-09-04T14:43:16.516696Z",
"structure_string": "Nd2 Si4 Rh6\n1.0\n-2.812094 3.592428 4.894214\n2.812094 -3.592428 4.894214\n2.812094 3.592428 -4.894214\nNd Si Rh\n2 4 6\ndirect\n0.750000 0.039419 0.289419 Nd\n0.250000 0.960581 0.710581 Nd\n0.578518 0.380638 0.802120 Si\n0.421482 0.619362 0.197880 Si\n0.078518 0.276398 0.197880 Si\n0.921482 0.723602 0.802120 Si\n0.216319 0.500000 0.716319 Rh\n0.716319 0.000000 0.716319 Rh\n0.783681 0.500000 0.283681 Rh\n0.283681 0.000000 0.283681 Rh\n0.500000 0.500000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n",
"nsites": 12,
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"elements": [
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],
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"density": 8.549613891010518,
"density_atomic": 0.060676482089263455,
"volume": 197.77020003147757,
"volume_molar": 9.924999856024286,
"formula_full": "Nd2 Si4 Rh6",
"formula_reduced": "NdSi2Rh3",
"formula_anonymous": "AB2C3",
"energy": -87.93421965,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.968000Z",
"spacegroup": 74
},
{
"id": "mp-571037",
"created_at": "2022-09-04T14:42:54.662754Z",
"structure_string": "Cd7 I14\n1.0\n2.166172 -3.751920 0.000000\n2.166172 3.751920 0.000000\n0.000000 0.000000 51.863175\nCd I\n7 14\ndirect\n0.000000 0.000000 0.178601 Cd\n0.000000 0.000000 0.750017 Cd\n0.000000 0.000000 0.892834 Cd\n0.666667 0.333333 0.321408 Cd\n0.000000 0.000000 0.464328 Cd\n0.666667 0.333333 0.607109 Cd\n0.666667 0.333333 0.035713 Cd\n0.666667 0.333333 0.431048 I\n0.666667 0.333333 0.145311 I\n0.666667 0.333333 0.859572 I\n0.333333 0.666667 0.068986 I\n0.333333 0.666667 0.211879 I\n0.333333 0.666667 0.354697 I\n0.333333 0.666667 0.640394 I\n0.000000 0.000000 0.002462 I\n0.333333 0.666667 0.783268 I\n0.333333 0.666667 0.926099 I\n0.000000 0.000000 0.573780 I\n0.333333 0.666667 0.497618 I\n0.666667 0.333333 0.716761 I\n0.000000 0.000000 0.288114 I\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Cd-I",
"density": 5.049559818082703,
"density_atomic": 0.02491057150878468,
"volume": 843.0155844716119,
"volume_molar": 24.175040536008176,
"formula_full": "Cd7 I14",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -45.39308747999999,
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"updated_at": "2021-11-28T01:36:00.823000Z",
"spacegroup": 156
},
{
"id": "mp-1220819",
"created_at": "2022-09-04T14:45:38.828152Z",
"structure_string": "Na1 Y9 Si6 O26\n1.0\n4.726782 -8.187027 0.000000\n4.726782 8.187027 0.000000\n0.000000 0.000000 6.834140\nNa Y Si O\n1 9 6 26\ndirect\n0.666667 0.333333 0.496252 Na\n0.567061 0.901502 0.748920 Y\n0.098498 0.665559 0.748920 Y\n0.334441 0.432939 0.748920 Y\n0.094952 0.432442 0.250449 Y\n0.567558 0.662510 0.250449 Y\n0.337490 0.905048 0.250449 Y\n0.000000 0.000000 0.997970 Y\n0.000000 0.000000 0.501042 Y\n0.666667 0.333333 0.001941 Y\n0.706170 0.638216 0.749475 Si\n0.361784 0.067954 0.749475 Si\n0.932046 0.293830 0.749475 Si\n0.962523 0.693202 0.247170 Si\n0.306798 0.269321 0.247170 Si\n0.730679 0.037477 0.247170 Si\n0.582488 0.578301 0.940233 O\n0.421699 0.004187 0.940233 O\n0.995813 0.417512 0.940233 O\n0.082962 0.759617 0.440650 O\n0.240383 0.323345 0.440650 O\n0.676655 0.917038 0.440650 O\n0.088414 0.765738 0.058185 O\n0.234262 0.322676 0.058185 O\n0.677324 0.911586 0.058185 O\n0.579370 0.586104 0.563965 O\n0.413896 0.993267 0.563965 O\n0.006733 0.420630 0.563965 O\n0.863865 0.797460 0.250074 O\n0.202540 0.066405 0.250074 O\n0.933595 0.136135 0.250074 O\n0.811111 0.544657 0.763801 O\n0.455343 0.266454 0.763801 O\n0.733546 0.188889 0.763801 O\n0.333333 0.666667 0.753835 O\n0.333333 0.666667 0.250612 O\n0.826554 0.838023 0.748615 O\n0.161977 0.988531 0.748615 O\n0.011469 0.173446 0.748615 O\n0.851660 0.497918 0.237917 O\n0.502082 0.353742 0.237917 O\n0.646258 0.148340 0.237917 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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],
"chemical_system": "Na-O-Si-Y",
"density": 4.419111693358811,
"density_atomic": 0.0794042280165006,
"volume": 528.9390886247542,
"volume_molar": 7.58415629801044,
"formula_full": "Na1 Y9 Si6 O26",
"formula_reduced": "NaY9(Si3O13)2",
"formula_anonymous": "AB6C9D26",
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"updated_at": "2021-11-28T01:37:01.407000Z",
"spacegroup": 143
},
{
"id": "mp-1043493",
"created_at": "2022-09-04T14:42:56.430684Z",
"structure_string": "Mg4 Fe4 Ge8 O24\n1.0\n5.165699 -0.214557 0.923967\n0.760898 6.515204 7.285360\n-1.373577 -6.691657 6.127666\nMg Fe Ge O\n4 4 8 24\ndirect\n0.750000 0.500046 0.228896 Mg\n0.750003 0.000031 0.728901 Mg\n0.250003 0.499975 0.771086 Mg\n0.249970 0.999997 0.271108 Mg\n0.749978 0.000001 0.092338 Fe\n0.250029 0.999993 0.907718 Fe\n0.750074 0.499968 0.592382 Fe\n0.249981 0.499975 0.407617 Fe\n0.785568 0.300915 0.905833 Ge\n0.785503 0.800933 0.405822 Ge\n0.714457 0.699083 0.905796 Ge\n0.714522 0.199071 0.405829 Ge\n0.214433 0.699082 0.094150 Ge\n0.214462 0.199067 0.594200 Ge\n0.285536 0.300920 0.094162 Ge\n0.285459 0.800940 0.594191 Ge\n0.595100 0.359700 0.068982 O\n0.595084 0.859713 0.568959 O\n0.904886 0.640303 0.068960 O\n0.904897 0.140289 0.568973 O\n0.404900 0.640303 0.931020 O\n0.404908 0.140292 0.431038 O\n0.095111 0.359697 0.931032 O\n0.095093 0.859716 0.431034 O\n0.114472 0.385193 0.238957 O\n0.114505 0.885221 0.739021 O\n0.385488 0.614809 0.238942 O\n0.385481 0.114790 0.739008 O\n0.885520 0.614795 0.761025 O\n0.885501 0.114787 0.260991 O\n0.614524 0.385194 0.761045 O\n0.614519 0.885209 0.260996 O\n0.858638 0.118030 0.905155 O\n0.858620 0.618055 0.405130 O\n0.641378 0.881968 0.905138 O\n0.641388 0.381948 0.405159 O\n0.141354 0.881972 0.094864 O\n0.141407 0.381938 0.594855 O\n0.358626 0.118032 0.094865 O\n0.358623 0.618050 0.594823 O\n",
"nsites": 40,
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"elements": [
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"volume": 464.77545704523203,
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"formula_full": "Mg4 Fe4 Ge8 O24",
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"spacegroup": 15
},
{
"id": "mp-551806",
"created_at": "2022-09-04T14:39:24.093159Z",
"structure_string": "Co2 Te2 Mo2 O12\n1.0\n5.116115 0.001169 0.000085\n-0.001791 5.331998 -0.000804\n0.000415 -0.000378 9.185935\nCo Te Mo O\n2 2 2 12\ndirect\n0.500015 0.500008 0.525948 Co\n0.000006 0.999962 0.474050 Co\n0.999963 0.499988 0.260335 Te\n0.500041 0.000009 0.739712 Te\n0.499988 0.999962 0.198006 Mo\n0.999995 0.499991 0.801966 Mo\n0.242002 0.815230 0.299689 O\n0.757931 0.184772 0.299708 O\n0.742033 0.684817 0.700317 O\n0.258018 0.315206 0.700319 O\n0.281270 0.820842 0.603694 O\n0.718795 0.179188 0.603722 O\n0.781267 0.679144 0.396338 O\n0.218726 0.320847 0.396312 O\n0.660893 0.791371 0.083529 O\n0.160962 0.708654 0.916431 O\n0.839070 0.291356 0.916417 O\n0.339025 0.208653 0.083507 O\n",
"nsites": 18,
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"volume": 250.58419425687535,
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"formula_reduced": "CoTeMoO6",
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"spacegroup": 18
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{
"id": "mp-11649",
"created_at": "2022-09-04T14:39:41.873133Z",
"structure_string": "Ca12 Si4 O4\n1.0\n6.677873 0.000000 0.000000\n0.000000 6.696441 0.000000\n0.000000 0.000000 9.456963\nCa Si O\n12 4 4\ndirect\n0.230460 0.769582 0.979383 Ca\n0.730460 0.730418 0.520617 Ca\n0.269540 0.269582 0.020617 Ca\n0.769540 0.230418 0.479383 Ca\n0.230460 0.769582 0.520617 Ca\n0.730460 0.730418 0.979383 Ca\n0.269540 0.269582 0.479383 Ca\n0.769540 0.230418 0.020617 Ca\n0.502908 0.040409 0.750000 Ca\n0.002908 0.459591 0.750000 Ca\n0.997092 0.540409 0.250000 Ca\n0.497092 0.959591 0.250000 Ca\n0.990601 0.998626 0.750000 Si\n0.490601 0.501374 0.750000 Si\n0.509399 0.498626 0.250000 Si\n0.009399 0.001374 0.250000 Si\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"formula_full": "Ca12 Si4 O4",
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{
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"structure_string": "Nd2 Ni2 Sb2\n1.0\n2.189106 -3.791644 0.000000\n2.189106 3.791644 0.000000\n0.000000 0.000000 8.211873\nNd Ni Sb\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.500000 Nd\n0.333333 0.666667 0.250000 Ni\n0.666667 0.333333 0.750000 Ni\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
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{
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}