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{
"id": "mp-757085",
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"structure_string": "Li4 Cr2 Co2 O8\n1.0\n-5.918274 -0.111460 -0.006094\n-2.898104 -3.028216 4.170636\n-0.140406 5.903244 0.016837\nLi Cr Co O\n4 2 2 8\ndirect\n0.495399 0.006431 0.504506 Li\n0.995995 0.507458 0.006685 Li\n0.997401 0.504853 0.503291 Li\n0.997916 0.005749 0.503920 Li\n0.497808 0.504240 0.502916 Cr\n0.997880 0.004320 0.002857 Cr\n0.497775 0.004370 0.002857 Co\n0.497686 0.504407 0.002978 Co\n0.740010 0.019928 0.246234 O\n0.254506 0.519853 0.761133 O\n0.740939 0.488892 0.244749 O\n0.255596 0.988616 0.759434 O\n0.266474 0.495217 0.252541 O\n0.737704 0.021807 0.779543 O\n0.257611 0.987180 0.226465 O\n0.728820 0.513642 0.753387 O\n",
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{
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{
"id": "mp-22950",
"created_at": "2022-09-04T14:45:29.785430Z",
"structure_string": "Cs2 Ni2 Cl6\n1.0\n3.652362 -6.326076 0.000000\n3.652362 6.326076 0.000000\n0.000000 0.000000 5.981958\nCs Ni Cl\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.750000 Cs\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.850175 0.700349 0.750000 Cl\n0.149825 0.850175 0.250000 Cl\n0.700349 0.850175 0.250000 Cl\n0.299651 0.149825 0.750000 Cl\n0.149825 0.299651 0.250000 Cl\n0.850175 0.149825 0.750000 Cl\n",
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},
{
"id": "mp-1173233",
"created_at": "2022-09-04T14:45:29.785873Z",
"structure_string": "Sr3 La1 Cu2 Bi4 O12\n1.0\n4.558769 -0.041384 -0.207344\n0.002276 4.664429 -1.439195\n0.897325 2.819086 15.936619\nSr La Cu Bi O\n3 1 2 4 12\ndirect\n0.991788 0.120239 0.650192 Sr\n0.491588 0.629105 0.653063 Sr\n0.498831 0.319642 0.347461 Sr\n0.013027 0.824814 0.358572 La\n0.008969 0.468033 0.496956 Cu\n0.495047 0.976092 0.499326 Cu\n0.480174 0.181853 0.855596 Bi\n0.530390 0.775787 0.143303 Bi\n0.026020 0.277508 0.143105 Bi\n0.981592 0.681089 0.855252 Bi\n0.991143 0.608461 0.723341 O\n0.326941 0.293308 0.550143 O\n0.169530 0.793113 0.536804 O\n0.481040 0.683705 0.859158 O\n0.479669 0.114623 0.724336 O\n0.547997 0.845266 0.278203 O\n0.830805 0.150093 0.452442 O\n0.673065 0.657648 0.446372 O\n0.527052 0.274818 0.141352 O\n0.980313 0.183575 0.859282 O\n0.029358 0.775036 0.141055 O\n0.007660 0.368193 0.278687 O\n",
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{
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"created_at": "2022-09-04T14:45:29.793475Z",
"structure_string": "Mn12 O2 F22\n1.0\n16.220877 0.000000 0.000000\n0.000000 4.964305 0.000000\n0.000000 4.891443 5.887994\nMn O F\n12 2 22\ndirect\n0.668445 0.846471 0.143670 Mn\n0.495953 0.159591 0.829293 Mn\n0.329099 0.831722 0.187088 Mn\n0.001060 0.825241 0.169235 Mn\n0.828120 0.153469 0.832836 Mn\n0.167930 0.175515 0.830245 Mn\n0.832070 0.175515 0.330245 Mn\n0.171880 0.153469 0.332836 Mn\n0.504047 0.159591 0.329293 Mn\n0.331555 0.846471 0.643670 Mn\n0.670901 0.831722 0.687088 Mn\n0.998940 0.825241 0.669235 Mn\n0.718133 0.880550 0.910468 O\n0.281867 0.880550 0.410468 O\n0.557216 0.666120 0.109748 F\n0.891664 0.659867 0.105668 F\n0.223139 0.672609 0.114632 F\n0.384502 0.875024 0.874270 F\n0.058033 0.881414 0.889710 F\n0.393914 0.340104 0.391690 F\n0.556722 0.109102 0.608119 F\n0.720082 0.348521 0.392124 F\n0.890641 0.131024 0.602684 F\n0.061198 0.330097 0.391358 F\n0.228488 0.113556 0.617164 F\n0.442784 0.666120 0.609748 F\n0.615498 0.875024 0.374270 F\n0.776861 0.672609 0.614632 F\n0.108336 0.659867 0.605668 F\n0.941967 0.881414 0.389710 F\n0.443278 0.109102 0.108119 F\n0.771512 0.113556 0.117164 F\n0.606086 0.340104 0.891690 F\n0.279918 0.348521 0.892124 F\n0.109359 0.131024 0.102684 F\n0.938802 0.330097 0.891358 F\n",
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"spacegroup": 7
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{
"id": "mp-30215",
"created_at": "2022-09-04T14:45:29.810501Z",
"structure_string": "Pr12 Mo4 O28\n1.0\n7.693904 0.000000 0.000000\n0.000000 7.781431 0.000000\n0.000000 0.000000 11.056699\nPr Mo O\n12 4 28\ndirect\n0.761636 0.207221 0.496493 Pr\n0.499250 0.458097 0.776322 Pr\n0.000750 0.541903 0.276322 Pr\n0.999250 0.041903 0.223678 Pr\n0.500750 0.958097 0.723678 Pr\n0.238364 0.707221 0.003507 Pr\n0.261636 0.292779 0.503507 Pr\n0.738364 0.792779 0.996493 Pr\n0.001159 0.049790 0.771365 Pr\n0.998841 0.549790 0.728635 Pr\n0.501159 0.450210 0.228635 Pr\n0.498841 0.950210 0.271365 Pr\n0.754022 0.251677 0.000842 Mo\n0.245978 0.751677 0.499158 Mo\n0.254022 0.248323 0.999158 Mo\n0.745978 0.748323 0.500842 Mo\n0.510545 0.235590 0.632172 O\n0.489455 0.735590 0.867828 O\n0.010545 0.264410 0.367828 O\n0.989455 0.764410 0.132172 O\n0.717285 0.058695 0.875408 O\n0.282715 0.558695 0.624592 O\n0.217285 0.441305 0.124592 O\n0.782715 0.941305 0.375408 O\n0.496237 0.813536 0.495498 O\n0.503763 0.313536 0.004502 O\n0.996237 0.686464 0.504502 O\n0.003763 0.186464 0.995498 O\n0.717260 0.046321 0.120424 O\n0.282740 0.546321 0.379576 O\n0.217260 0.453679 0.879576 O\n0.782740 0.953679 0.620424 O\n0.714200 0.574688 0.375050 O\n0.285800 0.074688 0.124950 O\n0.214200 0.925312 0.624950 O\n0.785800 0.425312 0.875050 O\n0.708079 0.605479 0.642386 O\n0.291921 0.105479 0.857614 O\n0.499783 0.220341 0.367073 O\n0.791921 0.394521 0.142386 O\n0.000217 0.779659 0.867073 O\n0.999783 0.279659 0.632927 O\n0.500217 0.720341 0.132927 O\n0.208079 0.894521 0.357614 O\n",
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:37:01.953000Z",
"spacegroup": 107
},
{
"id": "mp-1182653",
"created_at": "2022-09-04T14:45:29.251091Z",
"structure_string": "Cd6 P12 O56\n1.0\n20.245219 0.000000 0.000000\n0.000000 7.573488 0.000000\n0.000000 5.122867 8.291703\nCd P O\n6 12 56\ndirect\n0.739222 0.756243 0.808525 Cd\n0.760778 0.756243 0.308525 Cd\n0.260778 0.243757 0.191475 Cd\n0.239222 0.243757 0.691475 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.169789 0.533030 0.823446 P\n0.330211 0.533030 0.323446 P\n0.830211 0.466970 0.176554 P\n0.669789 0.466970 0.676554 P\n0.170184 0.956886 0.545749 P\n0.329816 0.956886 0.045749 P\n0.829816 0.043114 0.454251 P\n0.670184 0.043114 0.954251 P\n0.045169 0.757087 0.695614 P\n0.454831 0.757087 0.195614 P\n0.954831 0.242913 0.304386 P\n0.545169 0.242913 0.804386 P\n0.205061 0.745182 0.684722 O\n0.294939 0.745182 0.184722 O\n0.794939 0.254818 0.315278 O\n0.705061 0.254818 0.815278 O\n0.095561 0.885941 0.543893 O\n0.404439 0.885941 0.043893 O\n0.904439 0.114059 0.456107 O\n0.595561 0.114059 0.956107 O\n0.097421 0.608436 0.838474 O\n0.402579 0.608436 0.338474 O\n0.902579 0.391564 0.161526 O\n0.597421 0.391564 0.661526 O\n0.205550 0.462299 0.977690 O\n0.294450 0.462299 0.477690 O\n0.794450 0.537701 0.022310 O\n0.705550 0.537701 0.522310 O\n0.164281 0.389069 0.760621 O\n0.335719 0.389069 0.260621 O\n0.835719 0.610931 0.239379 O\n0.664281 0.610931 0.739379 O\n0.170209 0.111058 0.598494 O\n0.329791 0.111058 0.098494 O\n0.829791 0.888942 0.401506 O\n0.670209 0.888942 0.901506 O\n0.200826 0.014290 0.387699 O\n0.299174 0.014290 0.887699 O\n0.799174 0.985710 0.612301 O\n0.700826 0.985710 0.112301 O\n0.002686 0.625443 0.657299 O\n0.497314 0.625443 0.157299 O\n0.997314 0.374557 0.342701 O\n0.502686 0.374557 0.842701 O\n0.009450 0.892859 0.740520 O\n0.490550 0.892859 0.240520 O\n0.990550 0.107141 0.259480 O\n0.509450 0.107141 0.759480 O\n0.379175 0.626382 0.833274 O\n0.120825 0.626382 0.333274 O\n0.620825 0.373618 0.166726 O\n0.879175 0.373618 0.666726 O\n0.391672 0.944724 0.634365 O\n0.108328 0.944724 0.134365 O\n0.608328 0.055276 0.365635 O\n0.891672 0.055276 0.865635 O\n0.362461 0.578270 0.735041 O\n0.137539 0.578270 0.235041 O\n0.637539 0.421730 0.264959 O\n0.862461 0.421730 0.764959 O\n0.125328 0.890441 0.041005 O\n0.374672 0.890441 0.541005 O\n0.874672 0.109559 0.958995 O\n0.625328 0.109559 0.458995 O\n0.043733 0.191804 0.716527 O\n0.456267 0.191804 0.216527 O\n0.956267 0.808196 0.283473 O\n0.543733 0.808196 0.783473 O\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P",
"density": 2.536661108770024,
"density_atomic": 0.058206242095536605,
"volume": 1271.34130869573,
"volume_molar": 10.346211236443647,
"formula_full": "Cd6 P12 O56",
"formula_reduced": "Cd3(P3O14)2",
"formula_anonymous": "A3B6C28",
"energy": -448.59979851,
"energy_per_atom": -6.062159439324325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.58379851,
"band_gap": 0.5086,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9980792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.593000Z",
"spacegroup": 14
}
]
}