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{
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"results": [
{
"id": "mp-31031",
"created_at": "2022-09-04T14:40:05.245422Z",
"structure_string": "La4 Pd1 O7\n1.0\n2.046446 6.698236 0.000000\n-2.046446 6.698236 0.000000\n0.000000 6.427421 6.890888\nLa Pd O\n4 1 7\ndirect\n0.584695 0.584695 0.611383 La\n0.415305 0.415305 0.388617 La\n0.749368 0.749368 0.840267 La\n0.250632 0.250632 0.159733 La\n0.000000 0.000000 0.000000 Pd\n0.797190 0.797190 0.553263 O\n0.202810 0.202810 0.446737 O\n0.089678 0.089678 0.110221 O\n0.910322 0.910322 0.889779 O\n0.367858 0.367858 0.693032 O\n0.500000 0.500000 0.000000 O\n0.632142 0.632142 0.306968 O\n",
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{
"id": "mp-1104133",
"created_at": "2022-09-04T14:40:05.362892Z",
"structure_string": "Na1 Mo6 Se8\n1.0\n4.843316 -4.824498 0.000000\n4.843316 4.824498 0.000000\n0.037562 0.000000 6.836086\nNa Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.764784 0.443964 0.579351 Mo\n0.579351 0.764784 0.443964 Mo\n0.443964 0.579351 0.764784 Mo\n0.235216 0.556036 0.420649 Mo\n0.420649 0.235216 0.556036 Mo\n0.556036 0.420649 0.235216 Mo\n0.875825 0.617308 0.253395 Se\n0.253395 0.875825 0.617308 Se\n0.617308 0.253395 0.875825 Se\n0.124175 0.382692 0.746605 Se\n0.746605 0.124175 0.382692 Se\n0.382692 0.746605 0.124175 Se\n0.764301 0.764301 0.764301 Se\n0.235699 0.235699 0.235699 Se\n",
"nsites": 15,
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],
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"density": 6.394861171913006,
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"volume": 319.4717416043484,
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"formula_full": "Na1 Mo6 Se8",
"formula_reduced": "Na(Mo3Se4)2",
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"energy": -107.0394049,
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"updated_at": "2021-11-28T01:34:52.021000Z",
"spacegroup": 148
},
{
"id": "mp-974920",
"created_at": "2022-09-04T14:40:05.491017Z",
"structure_string": "Na1\n1.0\n-1.835922 1.835922 2.748327\n1.835922 -1.835922 2.748327\n1.835922 1.835922 -2.748327\nNa\n1\ndirect\n0.000000 0.000000 0.000000 Na\n",
"nsites": 1,
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"elements": [
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"formula_full": "Na1",
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"updated_at": "2021-11-28T01:34:46.212000Z",
"spacegroup": 139
},
{
"id": "mp-1104898",
"created_at": "2022-09-04T14:40:05.248946Z",
"structure_string": "Y10 Ru4\n1.0\n0.000000 6.358566 0.000000\n0.003810 0.000000 7.313973\n7.856221 -3.179283 -0.983271\nY Ru\n10 4\ndirect\n0.978558 0.915374 0.187075 Y\n0.791483 0.584626 0.812925 Y\n0.021442 0.084626 0.812925 Y\n0.208517 0.415374 0.187075 Y\n0.641082 0.814841 0.434843 Y\n0.206239 0.685159 0.565157 Y\n0.358918 0.185159 0.565157 Y\n0.793761 0.314841 0.434843 Y\n0.420339 0.750000 0.000000 Y\n0.579661 0.250000 0.000000 Y\n0.822734 0.575938 0.219812 Ru\n0.602922 0.924062 0.780188 Ru\n0.177266 0.424062 0.780188 Ru\n0.397078 0.075938 0.219812 Ru\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.877691139951522,
"density_atomic": 0.03831541144190417,
"volume": 365.3882203830052,
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"formula_full": "Y10 Ru4",
"formula_reduced": "Y5Ru2",
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"energy": -106.43102239,
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"updated_at": "2021-11-28T01:34:48.322000Z",
"spacegroup": 15
},
{
"id": "mp-1221565",
"created_at": "2022-09-04T14:40:05.277819Z",
"structure_string": "Mn1 Tl1 Cu1 Se2\n1.0\n-2.012291 2.012291 7.158324\n2.012291 -2.012291 7.158324\n2.012291 2.012291 -7.158324\nMn Tl Cu Se\n1 1 1 2\ndirect\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Tl\n0.250000 0.750000 0.500000 Cu\n0.641503 0.641503 0.000000 Se\n0.358497 0.358497 0.000000 Se\n",
"nsites": 5,
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"elements": [
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"Tl",
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"Se"
],
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"density": 6.885717689145439,
"density_atomic": 0.04312380681732148,
"volume": 115.94523695880339,
"volume_molar": 13.964770748349366,
"formula_full": "Mn1 Tl1 Cu1 Se2",
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"formula_anonymous": "ABCD2",
"energy": -25.31383454,
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"updated_at": "2021-11-28T01:34:46.746000Z",
"spacegroup": 119
},
{
"id": "mp-1280554",
"created_at": "2022-09-04T14:40:05.335930Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n3.047786 -0.099286 -0.087652\n1.866974 2.219571 -14.513211\n-0.163954 5.056467 0.094874\nLi Mn O F\n8 4 8 4\ndirect\n0.083272 0.833375 0.416649 Li\n0.583156 0.833353 0.916665 Li\n0.332283 0.333296 0.666546 Li\n0.833976 0.333353 0.166392 Li\n0.499718 0.994066 0.508526 Li\n0.998868 0.994020 0.008593 Li\n0.666704 0.672636 0.324704 Li\n0.167398 0.672662 0.824607 Li\n0.250238 0.502795 0.246763 Mn\n0.916592 0.163838 0.586319 Mn\n0.750372 0.502739 0.746794 Mn\n0.416270 0.163888 0.086441 Mn\n0.911933 0.242638 0.868592 O\n0.411879 0.242661 0.368474 O\n0.755112 0.424003 0.465084 O\n0.255181 0.424005 0.965027 O\n0.421672 0.085066 0.804485 O\n0.921918 0.085053 0.304503 O\n0.245208 0.581592 0.529132 O\n0.745263 0.581599 0.029101 O\n0.628106 0.752982 0.619436 F\n0.127759 0.752958 0.119466 F\n0.538272 0.913696 0.213874 F\n0.038851 0.913727 0.713826 F\n",
"nsites": 24,
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"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5651772329056937,
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"volume": 223.22729950393068,
"volume_molar": 5.601275912863953,
"formula_full": "Li8 Mn4 O8 F4",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
"energy": -158.86759322999998,
"energy_per_atom": -6.61948305125,
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"updated_at": "2021-11-28T01:34:49.661000Z",
"spacegroup": 12
},
{
"id": "mp-755560",
"created_at": "2022-09-04T14:40:07.568655Z",
"structure_string": "Li2 Mn1 V3 O8\n1.0\n5.181323 -2.953207 0.000000\n5.181323 2.953207 0.000000\n3.498079 0.000000 4.830216\nLi Mn V O\n2 1 3 8\ndirect\n0.872350 0.872350 0.872350 Li\n0.127650 0.127650 0.127650 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.736466 0.736466 0.736466 O\n0.286075 0.732937 0.732937 O\n0.732937 0.732937 0.286075 O\n0.732937 0.286075 0.732937 O\n0.267063 0.713925 0.267063 O\n0.267063 0.267063 0.713925 O\n0.713925 0.267063 0.267063 O\n0.263534 0.263534 0.263534 O\n",
"nsites": 14,
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"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.927704339443821,
"density_atomic": 0.09471023886473366,
"volume": 147.8192872049977,
"volume_molar": 6.358489675652593,
"formula_full": "Li2 Mn1 V3 O8",
"formula_reduced": "Li2MnV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -113.08479482,
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"updated_at": "2021-11-28T01:34:46.273000Z",
"spacegroup": 166
},
{
"id": "mp-12646",
"created_at": "2022-09-04T14:40:07.582189Z",
"structure_string": "Eu2 Nb2 O8\n1.0\n5.652014 3.647957 0.000000\n-5.652014 3.647957 0.000000\n0.000000 3.443527 3.916527\nEu Nb O\n2 2 8\ndirect\n0.127888 0.872112 0.750000 Eu\n0.872112 0.127888 0.250000 Eu\n0.606787 0.393213 0.750000 Nb\n0.393213 0.606787 0.250000 Nb\n0.134850 0.553860 0.162833 O\n0.446140 0.865150 0.337167 O\n0.865150 0.446140 0.837167 O\n0.553860 0.134850 0.662833 O\n0.710448 0.772509 0.806175 O\n0.227491 0.289552 0.693825 O\n0.289552 0.227491 0.193825 O\n0.772509 0.710448 0.306175 O\n",
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"volume": 161.50428889769046,
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"formula_full": "Eu2 Nb2 O8",
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"spacegroup": 15
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{
"id": "mp-1079403",
"created_at": "2022-09-04T14:40:07.628769Z",
"structure_string": "Sr2 Co1 Os1 O6\n1.0\n-2.778961 2.778961 4.089595\n2.778961 -2.778961 4.089595\n2.778961 2.778961 -4.089595\nSr Co Os O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Os\n0.262358 0.262358 0.000000 O\n0.737642 0.737642 0.000000 O\n0.288605 0.222950 0.511555 O\n0.711395 0.777050 0.488445 O\n0.222950 0.711395 0.934345 O\n0.777050 0.288605 0.065655 O\n",
"nsites": 10,
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"elements": [
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"Co",
"Os",
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],
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"density": 6.840389804811199,
"density_atomic": 0.0791579983302594,
"volume": 126.32962190729553,
"volume_molar": 7.607747652833135,
"formula_full": "Sr2 Co1 Os1 O6",
"formula_reduced": "Sr2CoOsO6",
"formula_anonymous": "ABC2D6",
"energy": -73.84025093000001,
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"updated_at": "2021-11-28T01:34:54.697000Z",
"spacegroup": 87
},
{
"id": "mp-721039",
"created_at": "2022-09-04T14:40:07.629246Z",
"structure_string": "Na2 Ca6 Mg7 Fe1 Si16 O48\n1.0\n9.017226 9.818656 0.000000\n-9.017226 9.818656 0.000000\n0.000000 1.380012 5.147372\nNa Ca Mg Fe Si O\n2 6 7 1 16 48\ndirect\n0.849843 0.150157 0.000000 Na\n0.147639 0.852361 0.500000 Na\n0.349078 0.650922 0.000000 Ca\n0.850883 0.649373 0.499919 Ca\n0.350627 0.149117 0.500081 Ca\n0.150435 0.351058 0.996666 Ca\n0.648942 0.849565 0.003334 Ca\n0.651272 0.348728 0.500000 Ca\n0.046651 0.953349 0.000000 Mg\n0.546696 0.954361 0.500648 Mg\n0.045639 0.453304 0.499352 Mg\n0.546466 0.453534 0.000000 Mg\n0.454111 0.545889 0.500000 Mg\n0.454715 0.045591 0.000945 Mg\n0.954409 0.545285 0.999055 Mg\n0.950463 0.049537 0.500000 Fe\n0.096978 0.688392 0.195484 Si\n0.311608 0.903022 0.804516 Si\n0.096066 0.189986 0.693637 Si\n0.597023 0.689189 0.694866 Si\n0.310811 0.402977 0.305134 Si\n0.810014 0.903934 0.306363 Si\n0.598731 0.188681 0.195000 Si\n0.188884 0.598084 0.693011 Si\n0.811319 0.401269 0.805000 Si\n0.401916 0.811116 0.306989 Si\n0.187633 0.097621 0.196470 Si\n0.689977 0.595786 0.194963 Si\n0.404214 0.310023 0.805037 Si\n0.902379 0.812367 0.803530 Si\n0.690593 0.096885 0.696543 Si\n0.903115 0.309407 0.303457 Si\n0.320217 0.831281 0.093965 O\n0.053148 0.804869 0.193597 O\n0.013349 0.600744 0.277601 O\n0.317846 0.332802 0.600350 O\n0.815409 0.832067 0.600465 O\n0.399256 0.986651 0.722399 O\n0.055709 0.305889 0.707686 O\n0.558348 0.805840 0.705808 O\n0.195131 0.946852 0.806403 O\n0.015820 0.099236 0.767772 O\n0.513580 0.601812 0.777443 O\n0.168719 0.679783 0.906035 O\n0.818591 0.332169 0.098833 O\n0.398188 0.486420 0.222557 O\n0.900764 0.984180 0.232228 O\n0.557771 0.305495 0.203586 O\n0.333618 0.817843 0.601362 O\n0.305626 0.557006 0.703493 O\n0.194160 0.441652 0.294192 O\n0.694111 0.944291 0.292314 O\n0.514128 0.101892 0.277078 O\n0.667198 0.682154 0.399650 O\n0.167933 0.184591 0.399535 O\n0.101591 0.514061 0.775502 O\n0.898108 0.485872 0.722922 O\n0.334152 0.316808 0.100136 O\n0.832108 0.818527 0.099404 O\n0.485939 0.898409 0.224498 O\n0.304009 0.056608 0.206901 O\n0.806534 0.556676 0.206475 O\n0.694505 0.442229 0.796414 O\n0.667831 0.181409 0.901167 O\n0.442994 0.694374 0.296507 O\n0.095081 0.019527 0.279041 O\n0.601995 0.513098 0.277834 O\n0.182157 0.666382 0.398638 O\n0.831613 0.319324 0.592338 O\n0.486902 0.398005 0.722166 O\n0.980473 0.904919 0.720959 O\n0.807972 0.054672 0.696948 O\n0.443324 0.193466 0.793525 O\n0.943392 0.695991 0.793099 O\n0.603788 0.012475 0.779102 O\n0.181473 0.167892 0.900596 O\n0.683192 0.665848 0.899864 O\n0.987525 0.396212 0.220898 O\n0.945328 0.192028 0.303052 O\n0.680676 0.168387 0.407662 O\n",
"nsites": 80,
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"elements": [
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"O"
],
"chemical_system": "Ca-Fe-Mg-Na-O-Si",
"density": 3.1513459982681296,
"density_atomic": 0.08777067459345624,
"volume": 911.4661630499126,
"volume_molar": 6.861221914829605,
"formula_full": "Na2 Ca6 Mg7 Fe1 Si16 O48",
"formula_reduced": "Na2Ca6Mg7Fe(SiO3)16",
"formula_anonymous": "AB2C6D7E16F48",
"energy": -614.1407874199999,
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"updated_at": "2021-11-28T01:34:50.255000Z",
"spacegroup": 5
},
{
"id": "mp-1177882",
"created_at": "2022-09-04T14:40:07.668041Z",
"structure_string": "Li4 Mn2 V2 P4 H4 O20\n1.0\n6.955908 0.000000 0.000000\n-0.102287 7.495717 0.000000\n-0.216182 -3.553798 7.010271\nLi Mn V P H O\n4 2 2 4 4 20\ndirect\n0.161349 0.584701 0.762741 Li\n0.340583 0.914079 0.739938 Li\n0.658739 0.088871 0.261255 Li\n0.838227 0.413136 0.235132 Li\n0.251165 0.749673 0.249449 Mn\n0.501728 0.499971 0.500979 Mn\n0.999175 0.999997 0.000819 V\n0.748497 0.251270 0.750746 V\n0.590800 0.726625 0.961321 P\n0.097481 0.227380 0.458758 P\n0.907133 0.775459 0.540693 P\n0.404966 0.271443 0.039836 P\n0.042678 0.320563 0.980768 H\n0.545241 0.813277 0.483299 H\n0.455942 0.184822 0.517438 H\n0.956074 0.679275 0.017375 H\n0.054328 0.837519 0.712555 O\n0.012426 0.692837 0.347660 O\n0.439741 0.669757 0.796159 O\n0.717540 0.906815 0.981363 O\n0.076216 0.756317 0.026538 O\n0.221198 0.409139 0.477129 O\n0.424687 0.736461 0.474890 O\n0.720935 0.549416 0.931546 O\n0.504047 0.188324 0.843219 O\n0.776088 0.950811 0.567897 O\n0.227481 0.053047 0.434138 O\n0.491200 0.810131 0.158634 O\n0.275589 0.447488 0.067241 O\n0.577857 0.261424 0.527918 O\n0.782419 0.592757 0.518805 O\n0.921280 0.243178 0.968529 O\n0.278690 0.091854 0.022631 O\n0.558090 0.329185 0.204674 O\n0.992530 0.309284 0.650965 O\n0.947880 0.163714 0.286964 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
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"formula_full": "Li4 Mn2 V2 P4 H4 O20",
"formula_reduced": "Li2MnVP2(HO5)2",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.625000Z",
"spacegroup": 1
},
{
"id": "mp-1012670",
"created_at": "2022-09-04T14:40:07.669820Z",
"structure_string": "Na12 Ti8 Ge12 O48\n1.0\n-6.211315 6.211315 6.211315\n6.211315 -6.211315 6.211315\n6.211315 6.211315 -6.211315\nNa Ti Ge O\n12 8 12 48\ndirect\n0.750000 0.625000 0.875000 Na\n0.250000 0.875000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.875000 0.750000 0.625000 Na\n0.875000 0.625000 0.250000 Na\n0.625000 0.875000 0.750000 Na\n0.250000 0.375000 0.125000 Na\n0.750000 0.125000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.125000 0.250000 0.375000 Na\n0.125000 0.375000 0.750000 Na\n0.375000 0.125000 0.250000 Na\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.375000 0.625000 0.750000 Ge\n0.625000 0.375000 0.250000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.875000 0.125000 Ge\n0.125000 0.750000 0.875000 Ge\n0.375000 0.250000 0.625000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.510197 0.397572 0.816480 O\n0.816480 0.510197 0.397572 O\n0.806282 0.887375 0.989803 O\n0.418907 0.102428 0.612625 O\n0.887375 0.397572 0.081093 O\n0.683520 0.081093 0.693718 O\n0.816480 0.806282 0.418907 O\n0.397572 0.816480 0.510197 O\n0.612625 0.693718 0.510197 O\n0.418907 0.816480 0.806282 O\n0.397572 0.081093 0.887375 O\n0.102428 0.989803 0.683520 O\n0.989803 0.683520 0.102428 O\n0.806282 0.418907 0.816480 O\n0.510197 0.612625 0.693718 O\n0.693718 0.510197 0.612625 O\n0.081093 0.887375 0.397572 O\n0.989803 0.806282 0.887375 O\n0.081093 0.693718 0.683520 O\n0.387375 0.306282 0.489803 O\n0.612625 0.418907 0.102428 O\n0.102428 0.612625 0.418907 O\n0.693718 0.683520 0.081093 O\n0.683520 0.102428 0.989803 O\n0.489803 0.602428 0.183520 O\n0.183520 0.489803 0.602428 O\n0.193718 0.112625 0.010197 O\n0.581093 0.897572 0.387375 O\n0.112625 0.602428 0.918907 O\n0.316480 0.918907 0.306282 O\n0.183520 0.193718 0.581093 O\n0.602428 0.183520 0.489803 O\n0.316480 0.897572 0.010197 O\n0.306282 0.316480 0.918907 O\n0.897572 0.387375 0.581093 O\n0.112625 0.010197 0.193718 O\n0.387375 0.581093 0.897572 O\n0.918907 0.306282 0.316480 O\n0.010197 0.193718 0.112625 O\n0.918907 0.112625 0.602428 O\n0.306282 0.489803 0.387375 O\n0.489803 0.387375 0.306282 O\n0.193718 0.581093 0.183520 O\n0.010197 0.316480 0.897572 O\n0.897572 0.010197 0.316480 O\n0.602428 0.918907 0.112625 O\n0.581093 0.183520 0.193718 O\n0.887375 0.989803 0.806282 O\n",
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"elements": [
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"O"
],
"chemical_system": "Ge-Na-O-Ti",
"density": 3.9817705475582748,
"density_atomic": 0.08346018286832145,
"volume": 958.5409143689426,
"volume_molar": 7.2155853881861,
"formula_full": "Na12 Ti8 Ge12 O48",
"formula_reduced": "Na3Ti2(GeO4)3",
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"energy": -569.90540029,
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"updated_at": "2021-11-28T01:34:55.723000Z",
"spacegroup": 230
}
]
}