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{
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"structure_string": "Li8 Cr4 P8 O28\n1.0\n13.709296 0.000000 0.000000\n0.000000 5.104070 0.000000\n0.000000 0.476937 7.951149\nLi Cr P O\n8 4 8 28\ndirect\n0.100598 0.191671 0.858711 Li\n0.899402 0.808329 0.141289 Li\n0.302474 0.260370 0.170973 Li\n0.802474 0.239630 0.329027 Li\n0.399402 0.691671 0.358711 Li\n0.697526 0.739630 0.829027 Li\n0.197526 0.760370 0.670973 Li\n0.600598 0.308329 0.641289 Li\n0.153232 0.787499 0.241316 Cr\n0.653232 0.712501 0.258684 Cr\n0.346768 0.287499 0.741316 Cr\n0.846768 0.212501 0.758684 Cr\n0.826616 0.731296 0.530005 P\n0.173384 0.268704 0.469995 P\n0.524926 0.211850 0.276278 P\n0.024926 0.288150 0.223722 P\n0.326616 0.768704 0.969995 P\n0.975074 0.711850 0.776278 P\n0.673384 0.231296 0.030005 P\n0.475074 0.788150 0.723722 P\n0.941748 0.735702 0.576738 O\n0.101935 0.129805 0.127695 O\n0.558252 0.235702 0.076738 O\n0.710715 0.512885 0.046588 O\n0.289285 0.487115 0.953412 O\n0.441748 0.764298 0.923262 O\n0.898065 0.870195 0.872305 O\n0.278600 0.960553 0.836730 O\n0.682929 0.134993 0.852667 O\n0.969491 0.415283 0.826847 O\n0.075503 0.831124 0.781082 O\n0.575503 0.668876 0.718918 O\n0.778600 0.539447 0.663270 O\n0.317071 0.865007 0.147333 O\n0.182929 0.365007 0.647333 O\n0.398065 0.629805 0.627695 O\n0.469491 0.084717 0.673153 O\n0.789285 0.012885 0.546588 O\n0.210715 0.987115 0.453412 O\n0.058252 0.264298 0.423262 O\n0.601935 0.370195 0.372305 O\n0.817071 0.634993 0.352667 O\n0.530509 0.915283 0.326847 O\n0.221400 0.460553 0.336730 O\n0.424497 0.331124 0.281082 O\n0.924497 0.168876 0.218918 O\n0.030509 0.584717 0.173153 O\n0.721400 0.039447 0.163270 O\n",
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{
"id": "mp-766693",
"created_at": "2022-09-04T14:39:20.274118Z",
"structure_string": "Li12 Ni4 P4 C4 O28\n1.0\n4.945201 0.000000 0.000000\n-0.698481 8.320984 0.000000\n-0.022494 -0.094805 12.835223\nLi Ni P C O\n12 4 4 4 28\ndirect\n0.235468 0.097456 0.124483 Li\n0.231369 0.101472 0.628795 Li\n0.753958 0.279034 0.513478 Li\n0.751138 0.272758 0.247364 Li\n0.765524 0.280380 0.740808 Li\n0.218976 0.347759 0.869052 Li\n0.243530 0.718795 0.982049 Li\n0.246005 0.720626 0.263218 Li\n0.248906 0.723842 0.494100 Li\n0.246294 0.719978 0.761804 Li\n0.766435 0.901189 0.378201 Li\n0.766774 0.901227 0.871338 Li\n0.751723 0.266218 0.996436 Ni\n0.208966 0.332607 0.375892 Ni\n0.793691 0.666978 0.124167 Ni\n0.792774 0.666412 0.625378 Ni\n0.271526 0.412723 0.123573 P\n0.277431 0.413278 0.625313 P\n0.720521 0.585461 0.374070 P\n0.714701 0.587258 0.876696 P\n0.297471 0.039185 0.373412 C\n0.295543 0.040800 0.882812 C\n0.703062 0.959159 0.624761 C\n0.706173 0.961339 0.122735 C\n0.046636 0.073098 0.881268 O\n0.048784 0.076506 0.373371 O\n0.645818 0.111440 0.117964 O\n0.640452 0.106566 0.625299 O\n0.489077 0.156074 0.372428 O\n0.489506 0.156657 0.889722 O\n0.174551 0.307852 0.530193 O\n0.152192 0.309056 0.031663 O\n0.184765 0.308925 0.219531 O\n0.178856 0.309550 0.718505 O\n0.830296 0.418186 0.373698 O\n0.823130 0.418520 0.876497 O\n0.594415 0.438413 0.623543 O\n0.590767 0.430662 0.114042 O\n0.404672 0.561713 0.373512 O\n0.402410 0.570583 0.877327 O\n0.173929 0.582645 0.127602 O\n0.168315 0.581199 0.624115 O\n0.824005 0.692199 0.467535 O\n0.821986 0.689928 0.279995 O\n0.827520 0.687792 0.782614 O\n0.827010 0.693377 0.970108 O\n0.512661 0.848334 0.126537 O\n0.513539 0.841220 0.624117 O\n0.358442 0.891628 0.374533 O\n0.362264 0.893905 0.874237 O\n0.953495 0.925132 0.124977 O\n0.952551 0.922901 0.625138 O\n",
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"formula_full": "Li12 Ni4 P4 C4 O28",
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{
"id": "mp-1196712",
"created_at": "2022-09-04T14:43:02.589777Z",
"structure_string": "Dy16 Ga4 Sb4 S36\n1.0\n6.932316 -7.048014 0.000000\n6.932316 7.048014 0.000000\n0.000000 0.000000 13.534794\nDy Ga Sb S\n16 4 4 36\ndirect\n0.042749 0.625661 0.317000 Dy\n0.374339 0.957251 0.683000 Dy\n0.542749 0.125661 0.183000 Dy\n0.874339 0.457251 0.817000 Dy\n0.091143 0.127871 0.187107 Dy\n0.872129 0.908857 0.812893 Dy\n0.591143 0.627871 0.312893 Dy\n0.372129 0.408857 0.687107 Dy\n0.320260 0.337600 0.399179 Dy\n0.662400 0.679740 0.600821 Dy\n0.820260 0.837601 0.100821 Dy\n0.162399 0.179740 0.899179 Dy\n0.328631 0.449844 0.103709 Dy\n0.550156 0.671369 0.896291 Dy\n0.828631 0.949844 0.396291 Dy\n0.050156 0.171369 0.603709 Dy\n0.823796 0.386778 0.091321 Ga\n0.613222 0.176204 0.908679 Ga\n0.323796 0.886778 0.408679 Ga\n0.113222 0.676204 0.591321 Ga\n0.831488 0.330011 0.386810 Sb\n0.669989 0.168512 0.613190 Sb\n0.331488 0.830011 0.113190 Sb\n0.169989 0.668512 0.886810 Sb\n0.015075 0.163558 0.400776 S\n0.836442 0.984925 0.599224 S\n0.515075 0.663558 0.099224 S\n0.336442 0.484925 0.900776 S\n0.147275 0.662532 0.081505 S\n0.337468 0.852725 0.918495 S\n0.647275 0.162532 0.418495 S\n0.837468 0.352725 0.581505 S\n0.818460 0.204101 0.197244 S\n0.795899 0.181540 0.802756 S\n0.318460 0.704101 0.302756 S\n0.295899 0.681540 0.697244 S\n0.821573 0.577464 0.190904 S\n0.422536 0.178427 0.809096 S\n0.321573 0.077464 0.309096 S\n0.922536 0.678427 0.690904 S\n0.125006 0.874994 0.500000 S\n0.625006 0.374994 0.000000 S\n0.116716 0.491971 0.488729 S\n0.508029 0.883284 0.511271 S\n0.616716 0.991971 0.011271 S\n0.008029 0.383284 0.988729 S\n0.811624 0.681436 0.431602 S\n0.318564 0.188376 0.568398 S\n0.311624 0.181436 0.068398 S\n0.818564 0.688376 0.931602 S\n0.002842 0.881632 0.248524 S\n0.118368 0.997158 0.751476 S\n0.502842 0.381632 0.251476 S\n0.618368 0.497158 0.748524 S\n0.499464 0.500536 0.500000 S\n0.999464 0.000536 0.000000 S\n0.142334 0.390497 0.245413 S\n0.609503 0.857666 0.754587 S\n0.642334 0.890497 0.254587 S\n0.109503 0.357666 0.745413 S\n",
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"elements": [
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"S"
],
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"density": 5.6752750057133685,
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"volume": 1322.594630234067,
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"formula_full": "Dy16 Ga4 Sb4 S36",
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"spacegroup": 41
},
{
"id": "mp-1044247",
"created_at": "2022-09-04T14:44:09.646503Z",
"structure_string": "Ni4 Sn4 P8 O36\n1.0\n6.438537 0.000000 0.000000\n0.000000 7.942931 0.000000\n0.000000 0.000000 14.168123\nNi Sn P O\n4 4 8 36\ndirect\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.750000 0.849414 0.378403 Sn\n0.250000 0.150586 0.621597 Sn\n0.250000 0.349414 0.121597 Sn\n0.750000 0.650586 0.878403 Sn\n0.250000 0.846360 0.436612 P\n0.750000 0.153640 0.563388 P\n0.750000 0.346360 0.063388 P\n0.250000 0.653640 0.936612 P\n0.750000 0.893254 0.182784 P\n0.250000 0.106746 0.817216 P\n0.250000 0.393254 0.317216 P\n0.750000 0.606746 0.682784 P\n0.048370 0.096049 0.876621 O\n0.548370 0.903951 0.123379 O\n0.951630 0.596049 0.623379 O\n0.451630 0.403951 0.376621 O\n0.951630 0.903951 0.123379 O\n0.451630 0.096049 0.876621 O\n0.048370 0.403951 0.376621 O\n0.548370 0.596049 0.623379 O\n0.250000 0.834258 0.978064 O\n0.750000 0.165742 0.021936 O\n0.750000 0.334258 0.521936 O\n0.250000 0.665742 0.478064 O\n0.750000 0.631458 0.455531 O\n0.250000 0.368542 0.544469 O\n0.250000 0.131458 0.044469 O\n0.750000 0.868542 0.955531 O\n0.750000 0.726588 0.241340 O\n0.250000 0.273412 0.758660 O\n0.250000 0.226588 0.258660 O\n0.750000 0.773412 0.741340 O\n0.438987 0.632168 0.870488 O\n0.938987 0.367832 0.129512 O\n0.561013 0.132168 0.629512 O\n0.061013 0.867832 0.370488 O\n0.561013 0.367832 0.129512 O\n0.061013 0.632168 0.870488 O\n0.438987 0.867832 0.370488 O\n0.938987 0.132168 0.629512 O\n0.750000 0.468668 0.762050 O\n0.250000 0.531332 0.237950 O\n0.250000 0.968668 0.737950 O\n0.750000 0.031332 0.262050 O\n0.750000 0.477836 0.984930 O\n0.250000 0.522164 0.015070 O\n0.250000 0.977836 0.515070 O\n0.750000 0.022164 0.484930 O\n",
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"formula_full": "Ni4 Sn4 P8 O36",
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{
"id": "mp-657378",
"created_at": "2022-09-04T14:47:36.454743Z",
"structure_string": "Na12 Si8 P4 O32\n1.0\n7.264786 0.000000 0.000000\n0.000000 11.214406 0.000000\n0.000000 0.000000 11.335341\nNa Si P O\n12 8 4 32\ndirect\n0.783584 0.427448 0.487224 Na\n0.716416 0.572552 0.987224 Na\n0.528298 0.835398 0.494392 Na\n0.134527 0.475896 0.928047 Na\n0.471702 0.335398 0.005608 Na\n0.634527 0.024104 0.071953 Na\n0.216416 0.927448 0.012776 Na\n0.865473 0.975896 0.571953 Na\n0.028298 0.664602 0.505608 Na\n0.971702 0.164602 0.994392 Na\n0.365473 0.524104 0.428047 Na\n0.283584 0.072552 0.512776 Na\n0.279723 0.177831 0.218983 Si\n0.877238 0.868512 0.872904 Si\n0.720277 0.677831 0.281017 Si\n0.622762 0.131488 0.372904 Si\n0.122762 0.368512 0.627096 Si\n0.220277 0.822169 0.718983 Si\n0.779723 0.322169 0.781017 Si\n0.377238 0.631488 0.127096 Si\n0.382374 0.276376 0.737016 P\n0.117626 0.723624 0.237016 P\n0.882374 0.223624 0.262984 P\n0.617626 0.776376 0.762984 P\n0.677014 0.570883 0.368707 O\n0.219298 0.684509 0.664497 O\n0.280702 0.315491 0.164497 O\n0.822986 0.429117 0.868707 O\n0.719298 0.815491 0.335503 O\n0.922430 0.662283 0.204413 O\n0.164049 0.309655 0.053859 O\n0.246930 0.397993 0.752385 O\n0.405479 0.541227 0.023802 O\n0.924790 0.309452 0.668112 O\n0.094521 0.458773 0.523802 O\n0.177014 0.929117 0.631293 O\n0.577570 0.337717 0.704413 O\n0.835951 0.809655 0.446141 O\n0.780702 0.184509 0.835503 O\n0.424790 0.190548 0.331888 O\n0.077570 0.162283 0.295587 O\n0.280997 0.256515 0.604397 O\n0.335951 0.690345 0.553859 O\n0.575210 0.690548 0.168112 O\n0.664049 0.190345 0.946141 O\n0.594521 0.041227 0.476198 O\n0.780997 0.243485 0.395603 O\n0.422430 0.837717 0.795587 O\n0.075210 0.809452 0.831888 O\n0.746930 0.102007 0.247615 O\n0.905479 0.958773 0.976198 O\n0.322986 0.070883 0.131293 O\n0.219003 0.743485 0.104397 O\n0.253070 0.602007 0.252385 O\n0.719003 0.756515 0.895603 O\n0.753070 0.897993 0.747615 O\n",
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{
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"structure_string": "Ta8 Mn4 O24\n1.0\n4.833438 0.000003 0.000003\n0.000003 -4.833453 9.380152\n-0.000006 -9.667393 -0.000251\nTa Mn O\n8 4 24\ndirect\n0.999995 0.001244 0.499376 Ta\n0.999994 0.001249 0.999375 Ta\n0.000007 0.665393 0.167300 Ta\n0.000009 0.665389 0.667300 Ta\n0.499992 0.165390 0.167299 Ta\n0.499993 0.165395 0.667299 Ta\n0.500004 0.501242 0.999378 Ta\n0.500005 0.501247 0.499377 Ta\n0.999981 0.333312 0.333350 Mn\n0.500021 0.833296 0.833329 Mn\n0.999998 0.333292 0.833343 Mn\n0.500013 0.833302 0.333346 Mn\n0.184426 0.833341 0.675535 O\n0.184438 0.833342 0.175547 O\n0.315571 0.333342 0.175535 O\n0.315560 0.333342 0.675547 O\n0.684438 0.333341 0.991115 O\n0.684426 0.333342 0.491125 O\n0.815572 0.833341 0.991126 O\n0.815564 0.833342 0.491115 O\n0.207334 0.150990 0.028182 O\n0.207342 0.150984 0.528189 O\n0.207358 0.515693 0.845834 O\n0.207362 0.515702 0.345835 O\n0.292641 0.015693 0.345834 O\n0.292637 0.015702 0.845835 O\n0.292656 0.650983 0.028190 O\n0.292663 0.650989 0.528183 O\n0.707341 0.650986 0.820839 O\n0.707336 0.650994 0.320839 O\n0.707364 0.015701 0.138466 O\n0.707376 0.015705 0.638458 O\n0.792626 0.515707 0.138459 O\n0.792634 0.515702 0.638464 O\n0.792659 0.150987 0.320838 O\n0.792664 0.150995 0.820840 O\n",
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{
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"elements": [
"Ca",
"V",
"P",
"O"
],
"chemical_system": "Ca-O-P-V",
"density": 3.361481978594082,
"density_atomic": 0.08235242697111879,
"volume": 534.289050344939,
"volume_molar": 7.312645153872612,
"formula_full": "Ca2 V6 P8 O28",
"formula_reduced": "CaV3(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -361.50432323,
"energy_per_atom": -8.216007346136363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.06832323,
"band_gap": 2.6225,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0015317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.738000Z",
"spacegroup": 14
}
]
}