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{
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},
{
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{
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"structure_string": "Na8 Fe8 P8 H16 C16 O48\n1.0\n9.819807 0.000000 0.000000\n0.000000 10.373441 0.000000\n0.000000 0.000000 11.181330\nNa Fe P H C O\n8 8 8 16 16 48\ndirect\n0.084878 0.623370 0.074406 Na\n0.415122 0.123370 0.925594 Na\n0.584878 0.376630 0.425594 Na\n0.915122 0.876630 0.574406 Na\n0.915122 0.376630 0.925594 Na\n0.584878 0.876630 0.074406 Na\n0.415122 0.623370 0.574406 Na\n0.084878 0.123370 0.425594 Na\n0.915723 0.823066 0.891698 Fe\n0.584277 0.323066 0.108302 Fe\n0.415723 0.176934 0.608302 Fe\n0.084277 0.676934 0.391698 Fe\n0.084277 0.176934 0.108302 Fe\n0.415723 0.676934 0.891698 Fe\n0.584277 0.823066 0.391698 Fe\n0.915723 0.323066 0.608302 Fe\n0.220297 0.901395 0.040672 P\n0.279703 0.401395 0.959328 P\n0.720297 0.098605 0.459328 P\n0.779703 0.598605 0.540672 P\n0.779703 0.098605 0.959328 P\n0.720297 0.598605 0.040672 P\n0.279703 0.901395 0.540672 P\n0.220297 0.401395 0.459328 P\n0.319293 0.715910 0.244800 H\n0.180707 0.215910 0.755200 H\n0.819293 0.284090 0.255200 H\n0.680707 0.784090 0.744800 H\n0.680707 0.284090 0.755200 H\n0.819293 0.784090 0.244800 H\n0.180707 0.715910 0.744800 H\n0.319293 0.215910 0.255200 H\n0.275325 0.930236 0.252706 H\n0.224675 0.430236 0.747294 H\n0.775325 0.069764 0.247294 H\n0.724675 0.569764 0.752706 H\n0.724675 0.069764 0.747294 H\n0.775325 0.569764 0.252706 H\n0.224675 0.930236 0.752706 H\n0.275325 0.430236 0.247294 H\n0.943288 0.093603 0.759325 C\n0.556712 0.593603 0.240675 C\n0.443288 0.906397 0.740675 C\n0.056712 0.406397 0.259325 C\n0.056712 0.906397 0.240675 C\n0.443288 0.406397 0.759325 C\n0.556712 0.093603 0.259325 C\n0.943288 0.593603 0.740675 C\n0.201081 0.869811 0.204554 C\n0.298919 0.369811 0.795446 C\n0.701081 0.130189 0.295446 C\n0.798919 0.630189 0.704554 C\n0.798919 0.130189 0.795446 C\n0.701081 0.630189 0.204554 C\n0.298919 0.869811 0.704554 C\n0.201081 0.369811 0.295446 C\n0.215514 0.049630 0.026559 O\n0.284486 0.549630 0.973441 O\n0.715514 0.950370 0.473441 O\n0.784486 0.450370 0.526559 O\n0.784486 0.950370 0.973441 O\n0.715514 0.450370 0.026559 O\n0.284486 0.049630 0.526559 O\n0.215514 0.549630 0.473441 O\n0.359731 0.848686 0.000900 O\n0.140269 0.348686 0.999100 O\n0.859731 0.151314 0.499100 O\n0.640269 0.651314 0.500900 O\n0.640269 0.151314 0.999100 O\n0.859731 0.651314 0.000900 O\n0.140269 0.848686 0.500900 O\n0.359731 0.348686 0.499100 O\n0.100656 0.828511 0.985297 O\n0.399344 0.328511 0.014703 O\n0.600656 0.171489 0.514703 O\n0.899344 0.671489 0.485297 O\n0.899344 0.171489 0.014703 O\n0.600656 0.671489 0.985297 O\n0.399344 0.828511 0.485297 O\n0.100656 0.328511 0.514703 O\n0.220179 0.735331 0.231758 O\n0.279821 0.235331 0.768242 O\n0.720179 0.264669 0.268242 O\n0.779821 0.764669 0.731758 O\n0.779821 0.264669 0.768242 O\n0.720179 0.764669 0.231758 O\n0.279821 0.735331 0.731758 O\n0.220179 0.235331 0.268242 O\n0.980641 0.977066 0.767576 O\n0.519359 0.477066 0.232424 O\n0.480641 0.022934 0.732424 O\n0.019359 0.522934 0.267576 O\n0.019359 0.022934 0.232424 O\n0.480641 0.522934 0.767576 O\n0.519359 0.977066 0.267576 O\n0.980641 0.477066 0.732424 O\n0.020432 0.684681 0.777727 O\n0.479568 0.184681 0.222273 O\n0.520432 0.315319 0.722273 O\n0.979568 0.815319 0.277727 O\n0.979568 0.315319 0.222273 O\n0.520432 0.815319 0.777727 O\n0.479568 0.684681 0.277727 O\n0.020432 0.184681 0.722273 O\n",
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"elements": [
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],
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"density_atomic": 0.09130910390995764,
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"volume_molar": 6.595334421350355,
"formula_full": "Na8 Fe8 P8 H16 C16 O48",
"formula_reduced": "NaFePH2(CO3)2",
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"updated_at": "2021-11-28T01:35:00.947000Z",
"spacegroup": 61
},
{
"id": "mp-1234111",
"created_at": "2022-09-04T14:40:25.414675Z",
"structure_string": "Sr4 Ca1 Mn2 Cu3 S4 O4\n1.0\n-4.039689 4.634712 -0.006293\n-4.062849 -4.655019 0.006064\n-2.019730 2.305026 8.903433\nSr Ca Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.327417 0.073512 0.194257 Sr\n0.988680 0.434189 0.194099 Sr\n0.084959 0.510476 0.807753 Sr\n0.604514 0.988361 0.809576 Sr\n0.646039 0.744063 0.199826 Ca\n0.526266 0.492125 0.941947 Mn\n0.029876 0.005778 0.944754 Mn\n0.495867 0.247760 0.516533 Cu\n0.482969 0.753761 0.530084 Cu\n0.990595 0.247173 0.514591 Cu\n0.182206 0.997908 0.661682 S\n0.653097 0.505653 0.660941 S\n0.313180 0.479153 0.395043 S\n0.792731 0.019702 0.388638 S\n0.251105 0.249864 0.996290 O\n0.771589 0.749717 0.956466 O\n0.749630 0.250727 0.996349 O\n0.244695 0.750075 0.012602 O\n",
"nsites": 18,
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],
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"formula_full": "Sr4 Ca1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4CaMn2Cu3(SO)4",
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},
{
"id": "mp-554318",
"created_at": "2022-09-04T14:40:27.807435Z",
"structure_string": "B2 H22 C8 Br2 N2 F8\n1.0\n7.908455 0.000000 0.000000\n0.000000 6.083878 0.000000\n0.000000 2.327853 9.335503\nB H C Br N F\n2 22 8 2 2 8\ndirect\n0.250000 0.942672 0.764156 B\n0.750000 0.057328 0.235844 B\n0.750000 0.640707 0.963070 H\n0.982802 0.507813 0.209493 H\n0.864049 0.816928 0.815502 H\n0.910897 0.252234 0.753843 H\n0.250000 0.359293 0.036930 H\n0.102623 0.694837 0.070481 H\n0.517198 0.507813 0.209493 H\n0.864600 0.738237 0.588353 H\n0.410897 0.747766 0.246157 H\n0.089103 0.747766 0.246157 H\n0.135400 0.261763 0.411647 H\n0.602623 0.305163 0.929519 H\n0.482802 0.492187 0.790507 H\n0.364049 0.183072 0.184498 H\n0.135951 0.183072 0.184498 H\n0.897377 0.305163 0.929519 H\n0.635951 0.816928 0.815502 H\n0.364600 0.261763 0.411647 H\n0.635400 0.738237 0.588353 H\n0.017198 0.492187 0.790507 H\n0.397377 0.694837 0.070481 H\n0.589103 0.252234 0.753843 H\n0.405896 0.617467 0.185464 C\n0.750000 0.715060 0.847576 C\n0.750000 0.635514 0.613469 C\n0.905896 0.382533 0.814536 C\n0.250000 0.284940 0.152424 C\n0.094104 0.617467 0.185464 C\n0.594104 0.382533 0.814536 C\n0.250000 0.364486 0.386531 C\n0.750000 0.419849 0.494651 Br\n0.250000 0.580151 0.505349 Br\n0.250000 0.475548 0.227898 N\n0.750000 0.524452 0.772102 N\n0.250000 0.082503 0.861837 F\n0.396918 0.982741 0.676839 F\n0.250000 0.710081 0.842770 F\n0.750000 0.289919 0.157230 F\n0.750000 0.917497 0.138163 F\n0.603082 0.017259 0.323161 F\n0.896918 0.017259 0.323161 F\n0.103082 0.982741 0.676839 F\n",
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"formula_full": "B2 H22 C8 Br2 N2 F8",
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}
]
}