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{
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{
"id": "mp-1223143",
"created_at": "2022-09-04T14:42:12.963877Z",
"structure_string": "La3 Sm1 Cr4 O12\n1.0\n7.858768 0.000000 0.000000\n0.000000 5.544270 0.000000\n0.000000 0.010492 5.589139\nLa Sm Cr O\n3 1 4 12\ndirect\n0.000000 0.006909 0.963812 La\n0.500000 0.506827 0.533404 La\n0.500000 0.991652 0.036006 La\n0.000000 0.488786 0.452064 Sm\n0.247632 0.999435 0.500583 Cr\n0.751686 0.500619 0.998543 Cr\n0.752368 0.999435 0.500583 Cr\n0.248314 0.500619 0.998543 Cr\n0.000000 0.580352 0.028377 O\n0.000000 0.905332 0.517488 O\n0.500000 0.419370 0.982013 O\n0.500000 0.079359 0.483574 O\n0.203370 0.214721 0.214641 O\n0.798869 0.293999 0.706382 O\n0.707885 0.791953 0.791472 O\n0.290499 0.709980 0.290012 O\n0.292115 0.791953 0.791472 O\n0.709501 0.709980 0.290012 O\n0.796630 0.214721 0.214641 O\n0.201131 0.293999 0.706382 O\n",
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"elements": [
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{
"id": "mp-754176",
"created_at": "2022-09-04T14:42:13.330389Z",
"structure_string": "Ce3 Th3 O11\n1.0\n3.932595 0.000000 0.000000\n0.000000 6.873752 0.000000\n0.000000 0.007351 9.675671\nCe Th O\n3 3 11\ndirect\n0.500000 0.169748 0.655865 Ce\n0.500000 0.515473 0.000211 Ce\n0.000000 0.987169 0.006288 Ce\n0.000000 0.661808 0.672680 Th\n0.000000 0.332131 0.328556 Th\n0.500000 0.833132 0.335595 Th\n0.500000 0.166928 0.413111 O\n0.000000 0.668455 0.917959 O\n0.500000 0.483587 0.758546 O\n0.000000 0.337915 0.576038 O\n0.000000 0.019677 0.767787 O\n0.500000 0.828691 0.589072 O\n0.000000 0.666040 0.417599 O\n0.500000 0.502875 0.245316 O\n0.000000 0.313966 0.065693 O\n0.000000 0.996918 0.254833 O\n0.500000 0.848819 0.078185 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
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"Th",
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],
"chemical_system": "Ce-O-Th",
"density": 8.20560389935911,
"density_atomic": 0.0649972147775461,
"volume": 261.5496688309298,
"volume_molar": 9.265228949595553,
"formula_full": "Ce3 Th3 O11",
"formula_reduced": "Ce3Th3O11",
"formula_anonymous": "A3B3C11",
"energy": -164.52141582,
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"updated_at": "2021-11-28T01:35:38.465000Z",
"spacegroup": 6
},
{
"id": "mp-756357",
"created_at": "2022-09-04T14:42:13.845478Z",
"structure_string": "Cr3 Cu1 P4 O16\n1.0\n5.806100 0.000000 0.000000\n0.000000 4.786745 0.000000\n0.000000 0.156066 9.902872\nCr Cu P O\n3 1 4 16\ndirect\n0.000000 0.471670 0.771734 Cr\n0.500000 0.533402 0.224236 Cr\n0.500000 0.968889 0.730047 Cr\n0.000000 0.073324 0.282339 Cu\n0.500000 0.090363 0.404540 P\n0.500000 0.406949 0.907604 P\n0.000000 0.574209 0.094528 P\n0.000000 0.920817 0.594018 P\n0.500000 0.161743 0.553486 O\n0.299244 0.252003 0.327716 O\n0.700756 0.252003 0.327716 O\n0.000000 0.234795 0.613683 O\n0.000000 0.255450 0.109675 O\n0.294710 0.261464 0.828470 O\n0.705290 0.261464 0.828470 O\n0.500000 0.318400 0.055263 O\n0.000000 0.661991 0.945876 O\n0.788839 0.708807 0.168316 O\n0.211161 0.708807 0.168316 O\n0.500000 0.722900 0.890042 O\n0.500000 0.778268 0.382224 O\n0.795461 0.766900 0.672874 O\n0.204539 0.766900 0.672874 O\n0.000000 0.848480 0.445955 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cr-Cu-O-P",
"density": 3.616547510504404,
"density_atomic": 0.08720176438769546,
"volume": 275.223788974005,
"volume_molar": 6.905984990424976,
"formula_full": "Cr3 Cu1 P4 O16",
"formula_reduced": "Cr3Cu(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -190.74425046,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:39.612000Z",
"spacegroup": 6
},
{
"id": "mp-779784",
"created_at": "2022-09-04T14:42:14.034470Z",
"structure_string": "Li12 Mn2 Fe10 B12 O36\n1.0\n12.566441 0.000000 0.000000\n0.000000 8.244218 0.000000\n0.000000 4.120715 7.150247\nLi Mn Fe B O\n12 2 10 12 36\ndirect\n0.000000 0.716077 0.301294 Li\n0.250404 0.715217 0.301570 Li\n0.500000 0.714549 0.301656 Li\n0.749596 0.715217 0.301570 Li\n0.000000 0.984133 0.714525 Li\n0.749815 0.983965 0.714847 Li\n0.500000 0.984050 0.714599 Li\n0.250185 0.983965 0.714847 Li\n0.749383 0.301247 0.984202 Li\n0.500000 0.301638 0.983511 Li\n0.000000 0.301935 0.984322 Li\n0.250617 0.301247 0.984202 Li\n0.126812 0.627577 0.011838 Mn\n0.873188 0.627577 0.011838 Mn\n0.623763 0.631742 0.007509 Fe\n0.376237 0.631742 0.007509 Fe\n0.625062 0.360111 0.632115 Fe\n0.124855 0.359460 0.633019 Fe\n0.875145 0.359460 0.633019 Fe\n0.374938 0.360111 0.632115 Fe\n0.624901 0.007579 0.360187 Fe\n0.125109 0.007519 0.359244 Fe\n0.874891 0.007519 0.359244 Fe\n0.375099 0.007579 0.360187 Fe\n0.125156 0.002361 0.998180 B\n0.874844 0.002361 0.998180 B\n0.624755 0.999891 0.000062 B\n0.375245 0.999891 0.000062 B\n0.251677 0.666540 0.665513 B\n0.000000 0.666724 0.664613 B\n0.748323 0.666540 0.665513 B\n0.500000 0.666932 0.666063 B\n0.000000 0.331710 0.336061 B\n0.748922 0.332173 0.335194 B\n0.500000 0.333356 0.333206 B\n0.251078 0.332173 0.335194 B\n0.874758 0.891143 0.192624 O\n0.125242 0.891143 0.192624 O\n0.624816 0.890931 0.194307 O\n0.375184 0.890931 0.194307 O\n0.250059 0.861031 0.557796 O\n0.000000 0.861364 0.556477 O\n0.749941 0.861031 0.557796 O\n0.500000 0.861699 0.557837 O\n0.125244 0.920220 0.886723 O\n0.624359 0.914292 0.891098 O\n0.375641 0.914292 0.891098 O\n0.874756 0.920220 0.886723 O\n0.250162 0.558252 0.579494 O\n0.500000 0.558353 0.580029 O\n0.000000 0.558430 0.578354 O\n0.749838 0.558252 0.579494 O\n0.253856 0.580198 0.859669 O\n0.000000 0.580953 0.858289 O\n0.500000 0.580759 0.860433 O\n0.746144 0.580198 0.859669 O\n0.000000 0.525809 0.222431 O\n0.500000 0.527265 0.218074 O\n0.747457 0.526096 0.220903 O\n0.252543 0.526096 0.220903 O\n0.125165 0.196619 0.916319 O\n0.874835 0.196619 0.916319 O\n0.624850 0.194383 0.914804 O\n0.375150 0.194383 0.914804 O\n0.000000 0.218107 0.255426 O\n0.749821 0.218042 0.255240 O\n0.500000 0.218116 0.254552 O\n0.250179 0.218042 0.255240 O\n0.750009 0.253546 0.528548 O\n0.000000 0.252776 0.529462 O\n0.500000 0.254989 0.526786 O\n0.249991 0.253546 0.528548 O\n",
"nsites": 72,
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"elements": [
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"Fe",
"B",
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],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.266809008166167,
"density_atomic": 0.09719629001974787,
"volume": 740.7690147985215,
"volume_molar": 6.195854552448917,
"formula_full": "Li12 Mn2 Fe10 B12 O36",
"formula_reduced": "Li6MnFe5(BO3)6",
"formula_anonymous": "AB5C6D6E18",
"energy": -553.89731521,
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"updated_at": "2021-11-28T01:35:40.001000Z",
"spacegroup": 6
},
{
"id": "mp-777319",
"created_at": "2022-09-04T14:42:14.356525Z",
"structure_string": "Fe18 O18 F18\n1.0\n3.097982 0.000000 0.000000\n0.000000 14.122647 0.000000\n0.000000 0.006814 14.134342\nFe O F\n18 18 18\ndirect\n0.000000 0.992657 0.984299 Fe\n0.000000 0.327159 0.994295 Fe\n0.000000 0.677616 0.998597 Fe\n0.500000 0.164926 0.848913 Fe\n0.500000 0.486033 0.848004 Fe\n0.500000 0.826567 0.834420 Fe\n0.000000 0.001361 0.655537 Fe\n0.000000 0.334425 0.656437 Fe\n0.000000 0.674654 0.666692 Fe\n0.500000 0.505515 0.516094 Fe\n0.500000 0.149790 0.494903 Fe\n0.500000 0.832063 0.515716 Fe\n0.000000 0.002124 0.331032 Fe\n0.000000 0.328576 0.322244 Fe\n0.000000 0.669118 0.318004 Fe\n0.500000 0.183594 0.155962 Fe\n0.500000 0.496152 0.180324 Fe\n0.500000 0.840499 0.182550 Fe\n0.500000 0.272920 0.931904 O\n0.500000 0.929445 0.931317 O\n0.000000 0.101239 0.897001 O\n0.000000 0.430447 0.903863 O\n0.000000 0.764921 0.902819 O\n0.500000 0.730898 0.737297 O\n0.500000 0.598951 0.609434 O\n0.500000 0.939230 0.599788 O\n0.000000 0.098229 0.562846 O\n0.000000 0.430477 0.567522 O\n0.000000 0.769121 0.564443 O\n0.500000 0.061968 0.390454 O\n0.500000 0.265493 0.269626 O\n0.500000 0.604701 0.264843 O\n0.500000 0.943269 0.271273 O\n0.000000 0.434676 0.231624 O\n0.000000 0.774752 0.234626 O\n0.000000 0.237174 0.093129 O\n0.500000 0.599853 0.941088 F\n0.000000 0.236158 0.759667 F\n0.000000 0.555821 0.779339 F\n0.000000 0.901354 0.765262 F\n0.500000 0.072293 0.731008 F\n0.500000 0.393407 0.732332 F\n0.500000 0.265206 0.601095 F\n0.000000 0.233304 0.437312 F\n0.000000 0.564975 0.436903 F\n0.000000 0.894721 0.433989 F\n0.500000 0.398339 0.401452 F\n0.500000 0.730135 0.399328 F\n0.000000 0.105723 0.220700 F\n0.000000 0.569290 0.096208 F\n0.000000 0.902181 0.099603 F\n0.500000 0.062918 0.064258 F\n0.500000 0.401952 0.062985 F\n0.500000 0.731632 0.069638 F\n",
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"formula_full": "Fe18 O18 F18",
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"spacegroup": 6
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{
"id": "mp-1233096",
"created_at": "2022-09-04T14:42:14.382957Z",
"structure_string": "Sr2 Mg1 V2 Si4 O14\n1.0\n5.223630 0.000000 -2.034521\n0.000000 7.326786 0.000000\n-0.266044 0.000000 7.972618\nSr Mg V Si O\n2 1 2 4 14\ndirect\n0.186375 0.750000 0.362898 Sr\n0.776969 0.250000 0.614505 Sr\n0.672577 0.750000 0.950151 Mg\n0.923212 0.750000 0.751010 V\n0.098837 0.250000 0.217598 V\n0.378562 0.469268 0.778932 Si\n0.598479 0.523742 0.222909 Si\n0.598479 0.976258 0.222909 Si\n0.378562 0.030732 0.778932 Si\n0.646455 0.750000 0.281253 O\n0.410865 0.250000 0.757977 O\n0.473824 0.531520 0.997648 O\n0.473824 0.968480 0.997648 O\n0.590908 0.566733 0.719367 O\n0.887274 0.435461 0.287688 O\n0.408360 0.064259 0.311046 O\n0.081973 0.973959 0.668555 O\n0.000755 0.250000 0.994885 O\n0.032696 0.750000 0.039098 O\n0.887274 0.064539 0.287688 O\n0.590908 0.933267 0.719367 O\n0.081973 0.526041 0.668555 O\n0.408360 0.435741 0.311046 O\n",
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"elements": [
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],
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"formula_full": "Sr2 Mg1 V2 Si4 O14",
"formula_reduced": "Sr2MgV2(Si2O7)2",
"formula_anonymous": "AB2C2D4E14",
"energy": -181.80816493,
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"spacegroup": 6
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{
"id": "mp-861717",
"created_at": "2022-09-04T14:42:14.765858Z",
"structure_string": "Li8 Mn1 Fe7 P8 O32\n1.0\n12.180120 0.000000 0.000000\n0.000000 4.755978 0.000000\n0.000000 0.006386 10.458374\nLi Mn Fe P O\n8 1 7 8 32\ndirect\n0.625255 0.000088 0.000448 Li\n0.124987 0.999927 0.999990 Li\n0.374745 0.000088 0.000448 Li\n0.875013 0.999927 0.999990 Li\n0.374465 0.500300 0.499754 Li\n0.124864 0.499883 0.499972 Li\n0.875136 0.499883 0.499972 Li\n0.625535 0.500300 0.499754 Li\n0.500000 0.976390 0.718463 Mn\n0.000000 0.973745 0.718243 Fe\n0.000000 0.526253 0.218451 Fe\n0.500000 0.526670 0.218371 Fe\n0.249396 0.473887 0.781585 Fe\n0.750604 0.473887 0.781585 Fe\n0.249799 0.026193 0.281561 Fe\n0.750201 0.026193 0.281561 Fe\n0.249076 0.915832 0.594168 P\n0.750924 0.915832 0.594168 P\n0.250000 0.582599 0.094683 P\n0.750000 0.582599 0.094683 P\n0.000000 0.417500 0.905521 P\n0.500000 0.418528 0.907555 P\n0.500000 0.083553 0.404314 P\n0.000000 0.082559 0.405272 P\n0.249357 0.793475 0.456181 O\n0.750643 0.793475 0.456181 O\n0.147063 0.783704 0.664600 O\n0.650472 0.777145 0.664412 O\n0.852937 0.783704 0.664600 O\n0.349528 0.777145 0.664412 O\n0.500000 0.760760 0.403077 O\n0.000000 0.759813 0.402864 O\n0.500000 0.741131 0.905050 O\n0.000000 0.740373 0.903001 O\n0.148433 0.716496 0.165205 O\n0.351616 0.716358 0.165142 O\n0.851567 0.716496 0.165205 O\n0.648384 0.716358 0.165142 O\n0.249873 0.707180 0.956856 O\n0.750127 0.707180 0.956856 O\n0.500000 0.291644 0.044440 O\n0.000000 0.293066 0.043094 O\n0.398298 0.287065 0.836376 O\n0.601702 0.287065 0.836376 O\n0.898382 0.283709 0.834868 O\n0.101618 0.283709 0.834868 O\n0.249977 0.259801 0.097056 O\n0.750023 0.259801 0.097056 O\n0.250151 0.238776 0.597176 O\n0.749849 0.238776 0.597176 O\n0.398263 0.216498 0.334020 O\n0.601737 0.216498 0.334020 O\n0.898447 0.216588 0.334712 O\n0.101553 0.216588 0.334712 O\n0.500000 0.209844 0.541736 O\n0.000000 0.207169 0.543018 O\n",
"nsites": 56,
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"elements": [
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],
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"density": 3.4566940138914677,
"density_atomic": 0.09243415054090352,
"volume": 605.836692091622,
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"formula_full": "Li8 Mn1 Fe7 P8 O32",
"formula_reduced": "Li8MnFe7(PO4)8",
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"energy": -425.41801468,
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},
{
"id": "mp-1218334",
"created_at": "2022-09-04T14:42:14.479733Z",
"structure_string": "Sr5 Ca3 Si4\n1.0\n0.000000 -4.990735 0.000000\n-8.087558 0.000000 0.032620\n0.037422 0.000000 -9.241228\nSr Ca Si\n5 3 4\ndirect\n0.750000 0.476785 0.823293 Sr\n0.750000 0.978574 0.682837 Sr\n0.250000 0.524207 0.173675 Sr\n0.250000 0.017069 0.320604 Sr\n0.750000 0.348151 0.423924 Sr\n0.750000 0.853886 0.072369 Ca\n0.250000 0.650173 0.575710 Ca\n0.250000 0.146646 0.926565 Ca\n0.750000 0.230822 0.096639 Si\n0.750000 0.742575 0.394344 Si\n0.250000 0.766398 0.895903 Si\n0.250000 0.264714 0.614135 Si\n",
"nsites": 12,
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