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{
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"results": [
{
"id": "mp-20269",
"created_at": "2022-09-04T14:43:08.278265Z",
"structure_string": "Mn1 Ga1 Pt1\n1.0\n0.000000 2.923641 2.923641\n2.923641 0.000000 2.923641\n2.923641 2.923641 0.000000\nMn Ga Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Ga\n0.500000 0.500000 0.500000 Pt\n",
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"formula_full": "Mn1 Ga1 Pt1",
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"formula_anonymous": "ABC",
"energy": -18.8050817,
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},
{
"id": "mp-550925",
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"structure_string": "Na1 Sc1 As2 O7\n1.0\n4.437481 3.537010 0.000000\n-4.437481 3.537010 0.000000\n0.000000 1.018362 4.784462\nNa Sc As O\n1 1 2 7\ndirect\n0.245858 0.754142 0.500000 Na\n0.631653 0.368347 0.500000 Sc\n0.176435 0.251443 0.086048 As\n0.748557 0.823565 0.913952 As\n0.959810 0.373711 0.246114 O\n0.328905 0.425389 0.778239 O\n0.361859 0.162382 0.305538 O\n0.626289 0.040190 0.753886 O\n0.041581 0.958419 0.000000 O\n0.837618 0.638141 0.694462 O\n0.574611 0.671095 0.221761 O\n",
"nsites": 11,
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"elements": [
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"As",
"O"
],
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"density": 3.6462267802885227,
"density_atomic": 0.07324142504059022,
"volume": 150.18823014303484,
"volume_molar": 8.222315112878462,
"formula_full": "Na1 Sc1 As2 O7",
"formula_reduced": "NaScAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -77.58765915,
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"updated_at": "2021-11-28T01:36:02.282000Z",
"spacegroup": 5
},
{
"id": "mp-1227028",
"created_at": "2022-09-04T14:43:08.324389Z",
"structure_string": "Ca1 Yb1 Al4\n1.0\n0.000000 3.997882 3.997882\n3.997882 0.000000 3.997882\n3.997882 3.997882 0.000000\nCa Yb Al\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Yb\n0.625106 0.625106 0.124683 Al\n0.625106 0.124683 0.625106 Al\n0.124683 0.625106 0.625106 Al\n0.625106 0.625106 0.625106 Al\n",
"nsites": 6,
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"elements": [
"Ca",
"Yb",
"Al"
],
"chemical_system": "Al-Ca-Yb",
"density": 4.171516386979931,
"density_atomic": 0.04694953986127689,
"volume": 127.79677964317365,
"volume_molar": 12.826836594764906,
"formula_full": "Ca1 Yb1 Al4",
"formula_reduced": "CaYbAl4",
"formula_anonymous": "ABC4",
"energy": -20.53534657,
"energy_per_atom": -3.422557761666667,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.636000Z",
"spacegroup": 216
},
{
"id": "mp-1095893",
"created_at": "2022-09-04T14:43:08.342488Z",
"structure_string": "Ti1 Tc2 Sn1\n1.0\n-4.767045 5.537080 7.823677\n4.767045 -5.537080 7.823677\n4.767045 5.537080 -7.823677\nTi Tc Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.225902 0.225902 Tc\n0.000000 0.774098 0.774098 Tc\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 4,
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"elements": [
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"Tc",
"Sn"
],
"chemical_system": "Sn-Tc-Ti",
"density": 0.7288671804513044,
"density_atomic": 0.00484238190236991,
"volume": 826.0397632087547,
"volume_molar": 124.36319318500475,
"formula_full": "Ti1 Tc2 Sn1",
"formula_reduced": "TiTc2Sn",
"formula_anonymous": "ABC2",
"energy": -19.97421664,
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"energy_uncorrected": -19.97421664,
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"updated_at": "2021-11-28T01:36:05.612000Z",
"spacegroup": 71
},
{
"id": "mp-768529",
"created_at": "2022-09-04T14:43:08.427540Z",
"structure_string": "Li2 Mn2 V2 P6 O24\n1.0\n8.254350 0.000000 0.000000\n-4.038608 -7.235152 0.000000\n-3.937670 2.162429 -7.604258\nLi Mn V P O\n2 2 2 6 24\ndirect\n0.055848 0.738224 0.130180 Li\n0.819225 0.061287 0.117802 Li\n0.296624 0.158155 0.436419 Mn\n0.713927 0.850696 0.571297 Mn\n0.296457 0.645123 0.945778 V\n0.683336 0.342687 0.045751 V\n0.212002 0.254998 0.748849 P\n0.501812 0.966696 0.749191 P\n0.794837 0.546654 0.752382 P\n0.204796 0.459011 0.246318 P\n0.499615 0.030572 0.255741 P\n0.776896 0.739211 0.247882 P\n0.394767 0.228435 0.892745 O\n0.005175 0.126776 0.744226 O\n0.296170 0.473609 0.814121 O\n0.355532 0.826653 0.820203 O\n0.681092 0.158774 0.904502 O\n0.749803 0.522221 0.910028 O\n0.202174 0.227744 0.574019 O\n0.616812 0.878184 0.729401 O\n0.362826 0.994522 0.582997 O\n0.007132 0.543813 0.821372 O\n0.861051 0.751186 0.743713 O\n0.617199 0.388848 0.587365 O\n0.386524 0.608677 0.416477 O\n0.130375 0.249725 0.253510 O\n0.999760 0.471655 0.180001 O\n0.643603 0.010893 0.425732 O\n0.383305 0.119247 0.275337 O\n0.794311 0.768729 0.424432 O\n0.266741 0.489317 0.098325 O\n0.317395 0.833859 0.111225 O\n0.649925 0.164779 0.184110 O\n0.696139 0.521413 0.182311 O\n0.989916 0.865473 0.253651 O\n0.615813 0.784227 0.105760 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.908607485192379,
"density_atomic": 0.07927114261128627,
"volume": 454.13751857380794,
"volume_molar": 7.596889059023849,
"formula_full": "Li2 Mn2 V2 P6 O24",
"formula_reduced": "LiMnV(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -281.50324843,
"energy_per_atom": -7.81953467861111,
"energy_above_hull": null,
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"energy_uncorrected": -258.27924843,
"band_gap": 0.8234,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.279000Z",
"spacegroup": 1
},
{
"id": "mp-6373",
"created_at": "2022-09-04T14:43:08.429720Z",
"structure_string": "Li12 Fe8 P12 O48\n1.0\n8.748623 0.000000 0.000000\n0.000000 8.715432 0.000000\n0.000000 8.674698 12.275352\nLi Fe P O\n12 8 12 48\ndirect\n0.936618 0.345977 0.712463 Li\n0.436618 0.654023 0.787537 Li\n0.063382 0.654023 0.287537 Li\n0.563382 0.345977 0.212463 Li\n0.768488 0.616373 0.685748 Li\n0.268488 0.383627 0.814252 Li\n0.231512 0.383627 0.314252 Li\n0.731512 0.616373 0.185748 Li\n0.771265 0.961986 0.818353 Li\n0.271265 0.038014 0.681647 Li\n0.228735 0.038014 0.181647 Li\n0.728735 0.961986 0.318353 Li\n0.959785 0.364561 0.894718 Fe\n0.459785 0.635439 0.605282 Fe\n0.040215 0.635439 0.105282 Fe\n0.540215 0.364561 0.394718 Fe\n0.957176 0.134908 0.609914 Fe\n0.457176 0.865092 0.890086 Fe\n0.042824 0.865092 0.390086 Fe\n0.542824 0.134908 0.109914 Fe\n0.744565 0.542018 0.003751 P\n0.244565 0.457982 0.496249 P\n0.255435 0.457982 0.996249 P\n0.755435 0.542018 0.503751 P\n0.609398 0.253518 0.852224 P\n0.109398 0.746482 0.647776 P\n0.390602 0.746482 0.147776 P\n0.890602 0.253518 0.352224 P\n0.599387 0.960975 0.647194 P\n0.099387 0.039025 0.852806 P\n0.400613 0.039025 0.352806 P\n0.900613 0.960975 0.147194 P\n0.773947 0.340460 0.815009 O\n0.273947 0.659540 0.684991 O\n0.226053 0.659540 0.184991 O\n0.726053 0.340460 0.315009 O\n0.759515 0.989358 0.678725 O\n0.259515 0.010642 0.821275 O\n0.240485 0.010642 0.321275 O\n0.740485 0.989358 0.178725 O\n0.663215 0.562991 0.584749 O\n0.163215 0.437009 0.915251 O\n0.336785 0.437009 0.415251 O\n0.836785 0.562991 0.084749 O\n0.661027 0.731295 0.924667 O\n0.161027 0.268705 0.575333 O\n0.338973 0.268705 0.075333 O\n0.838973 0.731295 0.424667 O\n0.846133 0.506854 0.934092 O\n0.346133 0.493146 0.565908 O\n0.153867 0.493146 0.065908 O\n0.653867 0.506854 0.434092 O\n0.868898 0.379731 0.576548 O\n0.368898 0.620269 0.923452 O\n0.131102 0.620269 0.423452 O\n0.631102 0.379731 0.076548 O\n0.552423 0.123992 0.533016 O\n0.052423 0.876008 0.966984 O\n0.447577 0.876008 0.466984 O\n0.947577 0.123992 0.033016 O\n0.584595 0.181298 0.971249 O\n0.084595 0.818702 0.528751 O\n0.415405 0.818702 0.028751 O\n0.915405 0.181298 0.471249 O\n0.987761 0.590128 0.718737 O\n0.487761 0.409872 0.781263 O\n0.012239 0.409872 0.281263 O\n0.512239 0.590128 0.218737 O\n0.976827 0.065215 0.769332 O\n0.476827 0.934785 0.730668 O\n0.023173 0.934785 0.230668 O\n0.523173 0.065215 0.269332 O\n0.596214 0.769609 0.660608 O\n0.096214 0.230391 0.839392 O\n0.403786 0.230391 0.339392 O\n0.903786 0.769609 0.160608 O\n0.597022 0.092754 0.837269 O\n0.097022 0.907246 0.662731 O\n0.402978 0.907246 0.162731 O\n0.902978 0.092754 0.337269 O\n",
"nsites": 80,
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.96228704687764,
"density_atomic": 0.08547269773474522,
"volume": 935.9713934415746,
"volume_molar": 7.045689348298129,
"formula_full": "Li12 Fe8 P12 O48",
"formula_reduced": "Li3Fe2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -593.61982043,
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"updated_at": "2021-11-28T01:36:03.890000Z",
"spacegroup": 14
},
{
"id": "mp-1046112",
"created_at": "2022-09-04T14:43:08.267961Z",
"structure_string": "Ta4 Zn4 Cr2 O16\n1.0\n2.999609 9.805795 0.000000\n-2.999609 9.805795 0.000000\n0.000000 0.142915 5.296155\nTa Zn Cr O\n4 4 2 16\ndirect\n0.037749 0.728059 0.231502 Ta\n0.271941 0.962251 0.268498 Ta\n0.962251 0.271941 0.768498 Ta\n0.728059 0.037749 0.731502 Ta\n0.871269 0.565681 0.269447 Zn\n0.434319 0.128731 0.230553 Zn\n0.128731 0.434319 0.730553 Zn\n0.565681 0.871269 0.769447 Zn\n0.649118 0.350882 0.250000 Cr\n0.350882 0.649118 0.750000 Cr\n0.043321 0.811089 0.561923 O\n0.188911 0.956679 0.938077 O\n0.956679 0.188911 0.438077 O\n0.811089 0.043321 0.061923 O\n0.305179 0.577533 0.081261 O\n0.422467 0.694821 0.418739 O\n0.694821 0.422467 0.918739 O\n0.577533 0.305179 0.581261 O\n0.923833 0.717711 0.932873 O\n0.282289 0.076167 0.567127 O\n0.452286 0.159649 0.860311 O\n0.840351 0.547715 0.639689 O\n0.547714 0.840351 0.139689 O\n0.159649 0.452286 0.360311 O\n0.717711 0.923833 0.432873 O\n0.076167 0.282289 0.067127 O\n",
"nsites": 26,
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"elements": [
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"Cr",
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],
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"density": 7.170767596934373,
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"volume": 311.5574496953593,
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"formula_full": "Ta4 Zn4 Cr2 O16",
"formula_reduced": "Ta2Zn2CrO8",
"formula_anonymous": "AB2C2D8",
"energy": -219.65899557,
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"updated_at": "2021-11-28T01:36:02.073000Z",
"spacegroup": 15
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{
"id": "mp-1250310",
"created_at": "2022-09-04T14:43:08.481395Z",
"structure_string": "Mg8 Si14\n1.0\n14.780538 -0.040988 0.165925\n0.666683 4.355787 0.000090\n0.047471 -0.007619 5.802496\nMg Si\n8 14\ndirect\n0.088494 0.484498 0.204207 Mg\n0.477191 0.297622 0.452584 Mg\n0.601064 0.740100 0.211078 Mg\n0.350729 0.858686 0.693315 Mg\n0.131937 0.466045 0.706873 Mg\n0.847642 0.110666 0.214459 Mg\n0.567120 0.751077 0.720431 Mg\n0.387829 0.841198 0.186134 Mg\n0.024263 0.019396 0.492745 Si\n0.020810 0.011570 0.918507 Si\n0.931702 0.560098 0.498314 Si\n0.932246 0.568432 0.922069 Si\n0.472217 0.297363 0.950384 Si\n0.669740 0.207960 0.919163 Si\n0.758477 0.666955 0.922793 Si\n0.194805 0.931880 0.989536 Si\n0.282537 0.392955 0.408156 Si\n0.672404 0.203351 0.486113 Si\n0.758582 0.657562 0.490915 Si\n0.194263 0.941016 0.409399 Si\n0.289051 0.387157 0.988325 Si\n0.843247 0.104380 0.718192 Si\n",
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],
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"volume": 373.69318851969877,
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"formula_full": "Mg8 Si14",
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"energy": -83.8576762,
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"spacegroup": 1
},
{
"id": "mp-1073157",
"created_at": "2022-09-04T14:43:08.920047Z",
"structure_string": "Mg4 Si6\n1.0\n4.821950 0.000000 0.000000\n-1.777711 5.608214 0.000000\n-1.564537 -1.544973 6.963509\nMg Si\n4 6\ndirect\n0.193238 0.810131 0.895709 Mg\n0.806762 0.189869 0.104291 Mg\n0.676899 0.241179 0.686815 Mg\n0.323101 0.758821 0.313185 Mg\n0.195942 0.417339 0.562172 Si\n0.804058 0.582661 0.437828 Si\n0.639824 0.777262 0.693394 Si\n0.360176 0.222738 0.306606 Si\n0.282343 0.313917 0.914847 Si\n0.717657 0.686083 0.085153 Si\n",
"nsites": 10,
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"elements": [
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"density": 2.343252919455399,
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"formula_full": "Mg4 Si6",
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},
{
"id": "mp-1199068",
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"structure_string": "Pr2 Cd40 Ni4\n1.0\n0.000000 7.905750 7.905750\n7.905750 0.000000 7.905750\n7.905750 7.905750 0.000000\nPr Cd Ni\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Pr\n0.750000 0.750000 0.750000 Pr\n0.569091 0.300178 0.300178 Cd\n0.300178 0.569091 0.830552 Cd\n0.300178 0.830552 0.569091 Cd\n0.830552 0.300178 0.300178 Cd\n0.300178 0.300178 0.569091 Cd\n0.569091 0.830552 0.300178 Cd\n0.830552 0.569091 0.300178 Cd\n0.300178 0.300178 0.830552 Cd\n0.300178 0.569091 0.300178 Cd\n0.830552 0.300178 0.569091 Cd\n0.569091 0.300178 0.830552 Cd\n0.300178 0.830552 0.300178 Cd\n0.680909 0.949822 0.949822 Cd\n0.949822 0.680909 0.419448 Cd\n0.949822 0.419448 0.680909 Cd\n0.419448 0.949822 0.949822 Cd\n0.949822 0.949822 0.680909 Cd\n0.680909 0.419448 0.949822 Cd\n0.419448 0.680909 0.949822 Cd\n0.949822 0.949822 0.419448 Cd\n0.949822 0.680909 0.949822 Cd\n0.419448 0.949822 0.680909 Cd\n0.680909 0.949822 0.419448 Cd\n0.949822 0.419448 0.949822 Cd\n0.863430 0.863430 0.136570 Cd\n0.136570 0.136570 0.863430 Cd\n0.863430 0.136570 0.863430 Cd\n0.136570 0.863430 0.136570 Cd\n0.136570 0.863430 0.863430 Cd\n0.863430 0.136570 0.136570 Cd\n0.386570 0.386570 0.113430 Cd\n0.113430 0.113430 0.386570 Cd\n0.386570 0.113430 0.386570 Cd\n0.113430 0.386570 0.113430 Cd\n0.113430 0.386570 0.386570 Cd\n0.386570 0.113430 0.113430 Cd\n0.125000 0.625000 0.625000 Cd\n0.625000 0.125000 0.625000 Cd\n0.625000 0.625000 0.125000 Cd\n0.625000 0.625000 0.625000 Cd\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.125000 0.125000 0.125000 Ni\n",
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"formula_full": "Pr2 Cd40 Ni4",
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"updated_at": "2021-11-28T01:36:03.408000Z",
"spacegroup": 227
},
{
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"created_at": "2022-09-04T14:43:08.979181Z",
"structure_string": "Na2 Ca4 Al4 As4 O22 F8\n1.0\n10.927958 0.000000 0.000000\n0.000000 5.620281 0.000000\n0.000000 2.527088 9.371749\nNa Ca Al As O F\n2 4 4 4 22 8\ndirect\n0.750000 0.498377 0.829074 Na\n0.250000 0.501623 0.170926 Na\n0.913842 0.107427 0.641568 Ca\n0.413842 0.892573 0.358432 Ca\n0.086158 0.892573 0.358432 Ca\n0.586158 0.107427 0.641568 Ca\n0.909449 0.484544 0.237222 Al\n0.409449 0.515456 0.762778 Al\n0.090551 0.515456 0.762778 Al\n0.590551 0.484544 0.237222 Al\n0.750000 0.875029 0.002744 As\n0.250000 0.124971 0.997256 As\n0.750000 0.676898 0.460416 As\n0.250000 0.323102 0.539584 As\n0.750000 0.366716 0.275566 O\n0.250000 0.633284 0.724434 O\n0.068734 0.796714 0.844903 O\n0.568734 0.203286 0.155097 O\n0.931266 0.203286 0.155097 O\n0.431266 0.796714 0.844903 O\n0.750000 0.953081 0.820247 O\n0.250000 0.046919 0.179753 O\n0.877320 0.697986 0.057625 O\n0.377320 0.302014 0.942375 O\n0.122680 0.302014 0.942375 O\n0.622680 0.697986 0.057625 O\n0.750000 0.385972 0.572713 O\n0.250000 0.614028 0.427287 O\n0.750000 0.885162 0.558088 O\n0.250000 0.114838 0.441912 O\n0.120138 0.295457 0.646806 O\n0.620138 0.704543 0.353194 O\n0.879862 0.704543 0.353194 O\n0.379862 0.295457 0.646806 O\n0.750000 0.159301 0.048201 O\n0.250000 0.840699 0.951799 O\n0.936140 0.402180 0.780825 F\n0.436140 0.597820 0.219175 F\n0.063860 0.597820 0.219175 F\n0.563860 0.402180 0.780825 F\n0.031267 0.769893 0.604608 F\n0.531267 0.230107 0.395392 F\n0.968733 0.230107 0.395392 F\n0.468733 0.769893 0.604608 F\n",
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"volume": 575.5959049133339,
"volume_molar": 7.877999000608347,
"formula_full": "Na2 Ca4 Al4 As4 O22 F8",
"formula_reduced": "NaCa2Al2As2O11F4",
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},
{
"id": "mp-1181788",
"created_at": "2022-09-04T14:43:06.760403Z",
"structure_string": "Fe4 S4 O32\n1.0\n8.490000 -0.609603 -0.024434\n-2.228989 12.126473 -1.146542\n0.015275 -0.011447 6.454333\nFe S O\n4 4 32\ndirect\n0.099387 0.070824 0.844463 Fe\n0.900613 0.929176 0.155537 Fe\n0.098487 0.728075 0.732564 Fe\n0.901513 0.271925 0.267436 Fe\n0.180285 0.356308 0.937983 S\n0.819715 0.643692 0.062017 S\n0.778257 0.066965 0.556012 S\n0.221743 0.933035 0.443988 S\n0.994235 0.648814 0.977449 O\n0.005765 0.351186 0.022551 O\n0.702451 0.584637 0.899862 O\n0.297549 0.415363 0.100138 O\n0.201092 0.241727 0.875393 O\n0.798908 0.758273 0.124607 O\n0.181544 0.412529 0.747895 O\n0.818456 0.587471 0.252105 O\n0.188921 0.031471 0.577291 O\n0.811079 0.968529 0.422709 O\n0.247449 0.844164 0.580521 O\n0.752551 0.155836 0.419479 O\n0.631235 0.032056 0.668176 O\n0.368765 0.967944 0.331824 O\n0.925376 0.119612 0.690481 O\n0.074624 0.880388 0.309519 O\n0.946456 0.920732 0.871309 O\n0.053544 0.079268 0.128691 O\n0.505981 0.289653 0.543774 O\n0.494019 0.710347 0.456226 O\n0.155619 0.619063 0.615421 O\n0.844381 0.380937 0.384579 O\n0.204853 0.797962 0.948871 O\n0.795147 0.202038 0.051129 O\n0.648777 0.331371 0.631525 O\n0.351223 0.668629 0.368475 O\n0.255957 0.034923 0.980009 O\n0.744043 0.965077 0.019991 O\n0.506335 0.737259 0.650705 O\n0.493665 0.262741 0.349295 O\n0.931729 0.752247 0.648715 O\n0.068271 0.247753 0.351285 O\n",
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}
]
}