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{
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{
"id": "mp-1035394",
"created_at": "2022-09-04T14:48:05.510159Z",
"structure_string": "Na1 Li1 Mg14 O15\n1.0\n8.546299 0.000000 0.000000\n0.000000 8.587977 0.000000\n0.000000 0.000000 4.286062\nNa Li Mg O\n1 1 14 15\ndirect\n0.996098 0.500000 0.000000 Na\n0.977610 0.000000 0.000000 Li\n0.521144 0.000000 0.000000 Mg\n0.501973 0.500000 0.000000 Mg\n0.001839 0.246591 0.500000 Mg\n0.001839 0.753409 0.500000 Mg\n0.499295 0.249605 0.500000 Mg\n0.499295 0.750395 0.500000 Mg\n0.239660 0.000000 0.500000 Mg\n0.244612 0.500000 0.500000 Mg\n0.766363 0.000000 0.500000 Mg\n0.756160 0.500000 0.500000 Mg\n0.242365 0.272683 0.000000 Mg\n0.242365 0.727317 0.000000 Mg\n0.761304 0.249619 0.000000 Mg\n0.761304 0.750381 0.000000 Mg\n0.265757 0.500000 0.000000 O\n0.748045 0.000000 0.000000 O\n0.734328 0.500000 0.000000 O\n0.251309 0.241680 0.500000 O\n0.251309 0.758320 0.500000 O\n0.748808 0.247018 0.500000 O\n0.748808 0.752982 0.500000 O\n0.008859 0.000000 0.500000 O\n0.003398 0.500000 0.500000 O\n0.483595 0.000000 0.500000 O\n0.496754 0.500000 0.500000 O\n0.009894 0.232455 0.000000 O\n0.009894 0.767545 0.000000 O\n0.488008 0.237526 0.000000 O\n0.488008 0.762474 0.000000 O\n",
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],
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"volume": 314.5773174091625,
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"formula_full": "Na1 Li1 Mg14 O15",
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"updated_at": "2021-11-28T01:38:30.833000Z",
"spacegroup": 25
},
{
"id": "mp-19012",
"created_at": "2022-09-04T14:48:05.524694Z",
"structure_string": "Ca4 Mo4 O12\n1.0\n5.525752 0.000000 0.000000\n0.000000 5.703386 0.000000\n0.000000 0.000000 7.986667\nCa Mo O\n4 4 12\ndirect\n0.990590 0.047413 0.250000 Ca\n0.490591 0.452587 0.750000 Ca\n0.509410 0.547412 0.250000 Ca\n0.009409 0.952588 0.750000 Ca\n0.500000 0.000000 0.000000 Mo\n0.000000 0.500000 0.000000 Mo\n0.000000 0.500000 0.500001 Mo\n0.500000 0.000000 0.500001 Mo\n0.693006 0.295654 0.446424 O\n0.193006 0.204345 0.553576 O\n0.806993 0.795655 0.053576 O\n0.306993 0.704345 0.946424 O\n0.306993 0.704345 0.553576 O\n0.806993 0.795655 0.446424 O\n0.193006 0.204345 0.946424 O\n0.693006 0.295654 0.053576 O\n0.099422 0.456861 0.250000 O\n0.599424 0.043138 0.750000 O\n0.900577 0.543138 0.750000 O\n0.400577 0.956861 0.250000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-Mo-O",
"density": 4.855963514719121,
"density_atomic": 0.07945848197378474,
"volume": 251.7037766540579,
"volume_molar": 7.578977864171692,
"formula_full": "Ca4 Mo4 O12",
"formula_reduced": "CaMoO3",
"formula_anonymous": "ABC3",
"energy": -163.0408413,
"energy_per_atom": -8.152042065,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:27.132000Z",
"spacegroup": 62
},
{
"id": "mp-19864",
"created_at": "2022-09-04T14:48:05.565499Z",
"structure_string": "Ca2 Fe1 W1 O6\n1.0\n-2.817837 2.893239 3.923543\n2.817837 -2.893239 3.923543\n2.817837 2.893239 -3.923543\nCa Fe W O\n2 1 1 6\ndirect\n0.291056 0.749603 0.541453 Ca\n0.791850 0.250397 0.541453 Ca\n0.482453 0.500000 0.982453 Fe\n0.976500 0.000000 0.976500 W\n0.716813 0.753770 0.963043 O\n0.209273 0.246230 0.963043 O\n0.199671 0.252586 0.452258 O\n0.199671 0.747414 0.947085 O\n0.722356 0.230701 0.953057 O\n0.722356 0.769299 0.491654 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Fe",
"W",
"O"
],
"chemical_system": "Ca-Fe-O-W",
"density": 5.396771846671788,
"density_atomic": 0.07815583620303031,
"volume": 127.94949789830633,
"volume_molar": 7.705298865149249,
"formula_full": "Ca2 Fe1 W1 O6",
"formula_reduced": "Ca2FeWO6",
"formula_anonymous": "ABC2D6",
"energy": -80.59492791,
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"updated_at": "2021-11-28T01:38:24.715000Z",
"spacegroup": 44
},
{
"id": "mp-1245091",
"created_at": "2022-09-04T14:48:06.318298Z",
"structure_string": "Cr32 O48\n1.0\n10.186982 -0.277377 0.314436\n-0.267870 9.946666 0.378873\n0.305673 0.387382 9.529551\nCr O\n32 48\ndirect\n0.446534 0.299869 0.452511 Cr\n0.674265 0.285463 0.258574 Cr\n0.504223 0.513186 0.005781 Cr\n0.151352 0.489573 0.602312 Cr\n0.864535 0.139878 0.414630 Cr\n0.999242 0.852750 0.865062 Cr\n0.594413 0.965911 0.478898 Cr\n0.606552 0.735663 0.702285 Cr\n0.284494 0.315578 0.756490 Cr\n0.603061 0.604753 0.320806 Cr\n0.809550 0.624949 0.017426 Cr\n0.193700 0.862731 0.631869 Cr\n0.337593 0.936877 0.274385 Cr\n0.411436 0.857631 0.945779 Cr\n0.919032 0.068009 0.133656 Cr\n0.433251 0.231593 0.041482 Cr\n0.932882 0.750112 0.287113 Cr\n0.535823 0.442732 0.705583 Cr\n0.033284 0.148821 0.745451 Cr\n0.395668 0.650675 0.493566 Cr\n0.037350 0.371263 0.928549 Cr\n0.874985 0.928882 0.596220 Cr\n0.573360 0.125869 0.755533 Cr\n0.717803 0.923568 0.918419 Cr\n0.222294 0.041273 0.999658 Cr\n0.167248 0.138444 0.488817 Cr\n0.892739 0.503473 0.461506 Cr\n0.628903 0.998524 0.175228 Cr\n0.174795 0.669628 0.016548 Cr\n0.264754 0.482275 0.230576 Cr\n0.021389 0.333439 0.229460 Cr\n0.765450 0.293707 0.917923 Cr\n0.176101 0.467697 0.799253 O\n0.645445 0.600673 0.118949 O\n0.677203 0.110290 0.921921 O\n0.867958 0.480420 0.947300 O\n0.593952 0.414208 0.373190 O\n0.857891 0.337634 0.355646 O\n0.604760 0.576031 0.822743 O\n0.125494 0.467837 0.095617 O\n0.968232 0.502692 0.620282 O\n0.963775 0.700060 0.094960 O\n0.396962 0.593703 0.318496 O\n0.461164 0.830624 0.400432 O\n0.427961 0.372383 0.877551 O\n0.237792 0.679784 0.575438 O\n0.924662 0.285079 0.801244 O\n0.984819 0.104130 0.556387 O\n0.148020 0.286235 0.623521 O\n0.401459 0.391803 0.152840 O\n0.274805 0.866451 0.105950 O\n0.196431 0.828283 0.848745 O\n0.043372 0.978015 0.022387 O\n0.760736 0.117536 0.253322 O\n0.717775 0.820549 0.565531 O\n0.527435 0.153932 0.346575 O\n0.413969 0.080217 0.911162 O\n0.914072 0.261870 0.071169 O\n0.160132 0.213475 0.900770 O\n0.793961 0.924995 0.098216 O\n0.438802 0.210739 0.630825 O\n0.010475 0.811376 0.662579 O\n0.813368 0.757893 0.878238 O\n0.556810 0.902020 0.780544 O\n0.559087 0.867574 0.053382 O\n0.035240 0.627803 0.364839 O\n0.789446 0.627344 0.343624 O\n0.360802 0.448164 0.579592 O\n0.310206 0.110513 0.161943 O\n0.562467 0.607800 0.551897 O\n0.726320 0.079900 0.565711 O\n0.186433 0.046084 0.675420 O\n0.374903 0.655134 0.982472 O\n0.614808 0.320825 0.064006 O\n0.914928 0.900337 0.377031 O\n0.022462 0.146239 0.281695 O\n0.887686 0.990977 0.793598 O\n0.230153 0.964114 0.435511 O\n0.658645 0.312031 0.747564 O\n0.168489 0.355285 0.355994 O\n",
"nsites": 80,
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"elements": [
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"O"
],
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"density": 4.196064782349617,
"density_atomic": 0.08312792375742377,
"volume": 962.3721655005917,
"volume_molar": 7.244425805188225,
"formula_full": "Cr32 O48",
"formula_reduced": "Cr2O3",
"formula_anonymous": "A2B3",
"energy": -698.85250478,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:31.859000Z",
"spacegroup": 1
},
{
"id": "mp-561564",
"created_at": "2022-09-04T14:48:05.310145Z",
"structure_string": "Co10 Te8 Cl4 O24\n1.0\n2.664364 10.090585 0.000000\n-2.664364 10.090585 0.000000\n0.000000 9.489857 13.569466\nCo Te Cl O\n10 8 4 24\ndirect\n0.307514 0.874541 0.524455 Co\n0.874541 0.307514 0.024455 Co\n0.125459 0.692486 0.975545 Co\n0.789767 0.226908 0.881713 Co\n0.226908 0.789767 0.381713 Co\n0.233842 0.766158 0.750000 Co\n0.210233 0.773092 0.118287 Co\n0.773092 0.210233 0.618287 Co\n0.692486 0.125459 0.475545 Co\n0.766158 0.233842 0.250000 Co\n0.146455 0.561643 0.377821 Te\n0.809486 0.442440 0.360334 Te\n0.438357 0.853545 0.122179 Te\n0.557560 0.190514 0.139666 Te\n0.442440 0.809486 0.860334 Te\n0.561643 0.146455 0.877821 Te\n0.190514 0.557560 0.639666 Te\n0.853545 0.438357 0.622179 Te\n0.431393 0.098721 0.593196 Cl\n0.098721 0.431393 0.093196 Cl\n0.568607 0.901279 0.406804 Cl\n0.901279 0.568607 0.906804 Cl\n0.225795 0.544421 0.248945 O\n0.455978 0.685130 0.430705 O\n0.572196 0.554788 0.132761 O\n0.757492 0.046707 0.022115 O\n0.120863 0.797305 0.642411 O\n0.554788 0.572196 0.632761 O\n0.910533 0.933267 0.856228 O\n0.202695 0.879137 0.857589 O\n0.685130 0.455978 0.930705 O\n0.544421 0.225795 0.748945 O\n0.953293 0.242508 0.477885 O\n0.314870 0.544022 0.069295 O\n0.797305 0.120863 0.142411 O\n0.774205 0.455579 0.751055 O\n0.455579 0.774205 0.251055 O\n0.089467 0.066733 0.143772 O\n0.445212 0.427804 0.367239 O\n0.046707 0.757492 0.522115 O\n0.879137 0.202695 0.357589 O\n0.544022 0.314870 0.569295 O\n0.427804 0.445212 0.867239 O\n0.242508 0.953293 0.977885 O\n0.933267 0.910533 0.356228 O\n0.066733 0.089467 0.643772 O\n",
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"formula_full": "Co10 Te8 Cl4 O24",
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{
"id": "mp-1023124",
"created_at": "2022-09-04T14:48:05.314709Z",
"structure_string": "Co2 Mo1 S4\n1.0\n-2.523376 2.523376 5.155096\n2.523376 -2.523376 5.155096\n2.523376 2.523376 -5.155096\nCo Mo S\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.750000 0.250000 0.500000 Mo\n0.888015 0.375651 0.017746 S\n0.624349 0.642095 0.512364 S\n0.129731 0.111985 0.487636 S\n0.357905 0.870269 0.982254 S\n",
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"formula_full": "Co2 Mo1 S4",
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"spacegroup": 82
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{
"id": "mp-1233215",
"created_at": "2022-09-04T14:48:05.329956Z",
"structure_string": "Rb1 Mg1 Cu2 H3 S2 O10\n1.0\n-4.569596 -2.785425 2.513835\n5.054952 -3.603550 -2.785336\n4.145822 -3.239468 5.781221\nRb Mg Cu H S O\n1 1 2 3 2 10\ndirect\n0.484197 0.993278 0.496688 Rb\n0.238308 0.231779 0.013389 Mg\n0.966168 0.516510 0.031154 Cu\n0.511326 0.811784 0.981951 Cu\n0.757664 0.540717 0.747242 H\n0.211506 0.426201 0.260218 H\n0.696532 0.649717 0.881195 H\n0.074830 0.237031 0.703951 S\n0.914951 0.774963 0.306428 S\n0.764740 0.107646 0.766394 O\n0.196153 0.446772 0.766317 O\n0.225216 0.941215 0.209189 O\n0.792991 0.542121 0.278185 O\n0.692520 0.499622 0.885523 O\n0.242317 0.469801 0.122978 O\n0.148108 0.063833 0.813199 O\n0.819007 0.934233 0.205407 O\n0.171557 0.321185 0.500351 O\n0.857700 0.722987 0.509242 O\n",
"nsites": 19,
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"formula_full": "Rb1 Mg1 Cu2 H3 S2 O10",
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{
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