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{
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"results": [
{
"id": "mp-1193691",
"created_at": "2022-09-04T14:47:15.015118Z",
"structure_string": "Co2 H8 Se2 Cl2 O12\n1.0\n6.618242 -0.085763 2.531069\n1.197657 6.428426 2.983470\n-0.020849 -0.118114 7.617964\nCo H Se Cl O\n2 8 2 2 12\ndirect\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.503217 0.380310 0.375423 H\n0.496783 0.619690 0.624577 H\n0.381544 0.615393 0.325363 H\n0.618456 0.384607 0.674637 H\n0.845415 0.664602 0.597975 H\n0.154585 0.335398 0.402025 H\n0.918116 0.749005 0.362110 H\n0.081884 0.250995 0.637890 H\n0.791892 0.795416 0.978060 Se\n0.208108 0.204584 0.021940 Se\n0.634307 0.128321 0.601412 Cl\n0.365693 0.871679 0.398588 Cl\n0.999533 0.864052 0.773239 O\n0.000467 0.135948 0.226761 O\n0.758675 0.578949 0.941972 O\n0.241325 0.421051 0.058028 O\n0.893592 0.687727 0.169915 O\n0.106408 0.312273 0.830085 O\n0.409379 0.483806 0.297820 O\n0.590621 0.516194 0.702180 O\n0.379528 0.756890 0.935641 O\n0.620472 0.243110 0.064359 O\n0.944732 0.741343 0.484560 O\n0.055268 0.258657 0.515440 O\n",
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"Cl",
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"density": 2.774692586586259,
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"volume_molar": 7.578784270680753,
"formula_full": "Co2 H8 Se2 Cl2 O12",
"formula_reduced": "CoH4SeClO6",
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"energy": -137.33456188,
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"spacegroup": 2
},
{
"id": "mp-2751",
"created_at": "2022-09-04T14:47:15.017033Z",
"structure_string": "Yb1 Sn3\n1.0\n4.730959 0.000000 0.000000\n0.000000 4.730959 0.000000\n0.000000 0.000000 4.730959\nYb Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n",
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"elements": [
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],
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"density": 8.29844575436073,
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"volume": 105.88819688445538,
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"formula_full": "Yb1 Sn3",
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"energy": -15.40472965,
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"updated_at": "2021-11-28T01:38:01.579000Z",
"spacegroup": 221
},
{
"id": "mp-720912",
"created_at": "2022-09-04T14:47:15.030311Z",
"structure_string": "K4 Zn4 H16 Br12 O8\n1.0\n12.681055 0.000000 0.000000\n0.000000 6.812729 0.000000\n0.000000 5.055305 10.049989\nK Zn H Br O\n4 4 16 12 8\ndirect\n0.831483 0.278599 0.991657 K\n0.331483 0.721401 0.508343 K\n0.168517 0.721401 0.008343 K\n0.668517 0.278599 0.491657 K\n0.928196 0.000478 0.739818 Zn\n0.428196 0.999522 0.760182 Zn\n0.071804 0.999522 0.260182 Zn\n0.571804 0.000478 0.239818 Zn\n0.262454 0.217703 0.797088 H\n0.762454 0.782297 0.702912 H\n0.737546 0.782297 0.202912 H\n0.237546 0.217703 0.297088 H\n0.328626 0.107183 0.933657 H\n0.828626 0.892817 0.566343 H\n0.671374 0.892817 0.066343 H\n0.171374 0.107183 0.433657 H\n0.138398 0.498511 0.714913 H\n0.638398 0.501489 0.785087 H\n0.861602 0.501489 0.285087 H\n0.361602 0.498511 0.214913 H\n0.137662 0.339588 0.649965 H\n0.637662 0.660412 0.850035 H\n0.862338 0.660412 0.350035 H\n0.362338 0.339588 0.149965 H\n0.398772 0.225968 0.525565 Br\n0.898772 0.774032 0.974435 Br\n0.601228 0.774032 0.474435 Br\n0.101228 0.225968 0.025565 Br\n0.394128 0.618202 0.830020 Br\n0.894128 0.381798 0.669980 Br\n0.605872 0.381798 0.169980 Br\n0.105872 0.618202 0.330020 Br\n0.100192 0.928150 0.674614 Br\n0.600192 0.071850 0.825386 Br\n0.899808 0.071850 0.325386 Br\n0.399808 0.928150 0.174614 Br\n0.806216 0.914032 0.643865 O\n0.306216 0.085968 0.856135 O\n0.193784 0.085968 0.356135 O\n0.693784 0.914032 0.143865 O\n0.684979 0.586638 0.813802 O\n0.184979 0.413362 0.686198 O\n0.315021 0.413362 0.186198 O\n0.815021 0.586638 0.313802 O\n",
"nsites": 44,
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],
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"density": 2.9089487194771624,
"density_atomic": 0.05067696415247548,
"volume": 868.2445907299023,
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"formula_full": "K4 Zn4 H16 Br12 O8",
"formula_reduced": "KZnH4Br3O2",
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"energy": -184.84869479,
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"spacegroup": 14
},
{
"id": "mp-772941",
"created_at": "2022-09-04T14:47:15.031231Z",
"structure_string": "Li4 Cr8 O16\n1.0\n5.957198 0.000000 0.000000\n0.000000 5.957198 0.000000\n0.000000 0.000000 8.301860\nLi Cr O\n4 8 16\ndirect\n0.252818 0.252818 0.125000 Li\n0.252818 0.747182 0.375000 Li\n0.747182 0.252818 0.875000 Li\n0.747182 0.747182 0.625000 Li\n0.244670 0.500000 0.750000 Cr\n0.000000 0.750357 0.000000 Cr\n0.500000 0.244670 0.500000 Cr\n0.750357 0.000000 0.250000 Cr\n0.249643 0.000000 0.750000 Cr\n0.500000 0.755330 0.000000 Cr\n0.000000 0.249643 0.500000 Cr\n0.755330 0.500000 0.250000 Cr\n0.244141 0.465610 0.507379 O\n0.465610 0.244141 0.742621 O\n0.757211 0.980485 0.017345 O\n0.244141 0.534390 0.992621 O\n0.980485 0.757211 0.232655 O\n0.019515 0.757211 0.767345 O\n0.757211 0.019515 0.482655 O\n0.534390 0.244141 0.257379 O\n0.465610 0.755859 0.757379 O\n0.242789 0.980485 0.982655 O\n0.980485 0.242789 0.267345 O\n0.019515 0.242789 0.732655 O\n0.755859 0.465610 0.492621 O\n0.242789 0.019515 0.517345 O\n0.534390 0.755859 0.242621 O\n0.755859 0.534390 0.007379 O\n",
"nsites": 28,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 3.9438091994644493,
"density_atomic": 0.09503827740212568,
"volume": 294.61813455989403,
"volume_molar": 6.336542417029652,
"formula_full": "Li4 Cr8 O16",
"formula_reduced": "LiCr2O4",
"formula_anonymous": "AB2C4",
"energy": -227.16231494000004,
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"updated_at": "2021-11-28T01:38:01.737000Z",
"spacegroup": 95
},
{
"id": "mp-504854",
"created_at": "2022-09-04T14:47:15.034197Z",
"structure_string": "Na8 Li12 Co4 O16\n1.0\n6.602385 0.000000 0.000000\n0.000000 8.048086 0.000000\n0.000000 0.000000 8.242747\nNa Li Co O\n8 12 4 16\ndirect\n0.000000 0.259311 0.748865 Na\n0.000000 0.740689 0.251135 Na\n0.500000 0.759311 0.751135 Na\n0.500000 0.240689 0.248865 Na\n0.744187 0.500000 0.000000 Na\n0.755813 0.000000 0.500000 Na\n0.255813 0.500000 0.000000 Na\n0.244187 0.000000 0.500000 Na\n0.754739 0.485751 0.350410 Li\n0.754739 0.514249 0.649590 Li\n0.745261 0.985751 0.149590 Li\n0.745261 0.014249 0.850410 Li\n0.245261 0.514249 0.649590 Li\n0.245261 0.485751 0.350410 Li\n0.254739 0.014249 0.850410 Li\n0.254739 0.985751 0.149590 Li\n0.000000 0.264028 0.407113 Li\n0.000000 0.735972 0.592887 Li\n0.500000 0.764028 0.092887 Li\n0.500000 0.235972 0.907113 Li\n0.000000 0.775503 0.882374 Co\n0.000000 0.224497 0.117626 Co\n0.500000 0.275503 0.617626 Co\n0.500000 0.724497 0.382374 Co\n0.000000 0.562178 0.779425 O\n0.000000 0.437822 0.220575 O\n0.500000 0.062178 0.720575 O\n0.500000 0.937822 0.279425 O\n0.752833 0.803433 0.984669 O\n0.752833 0.196567 0.015331 O\n0.747167 0.303433 0.515331 O\n0.747167 0.696567 0.484669 O\n0.247167 0.196567 0.015331 O\n0.247167 0.803433 0.984669 O\n0.252833 0.696567 0.484669 O\n0.252833 0.303433 0.515331 O\n0.000000 0.953969 0.725562 O\n0.000000 0.046031 0.274438 O\n0.500000 0.453969 0.774438 O\n0.500000 0.546031 0.225562 O\n",
"nsites": 40,
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"elements": [
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"Co",
"O"
],
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"density_atomic": 0.09132602756600683,
"volume": 437.99123936590354,
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"formula_full": "Na8 Li12 Co4 O16",
"formula_reduced": "Na2Li3CoO4",
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"energy": -213.16630461,
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{
"id": "mp-1220721",
"created_at": "2022-09-04T14:47:15.048102Z",
"structure_string": "Nd14 Ag51\n1.0\n6.509444 -11.274687 0.000000\n6.509444 11.274687 0.000000\n0.000000 0.000000 9.531929\nNd Ag\n14 51\ndirect\n0.338277 0.865992 0.500000 Nd\n0.134008 0.472286 0.500000 Nd\n0.527714 0.661723 0.500000 Nd\n0.995105 0.802643 0.500000 Nd\n0.197357 0.192462 0.500000 Nd\n0.807538 0.004895 0.500000 Nd\n0.936931 0.219535 0.000000 Nd\n0.780465 0.717396 0.000000 Nd\n0.282604 0.063069 0.000000 Nd\n0.383747 0.451304 0.000000 Nd\n0.548696 0.932443 0.000000 Nd\n0.067557 0.616253 0.000000 Nd\n0.666667 0.333333 0.303910 Nd\n0.666667 0.333333 0.696090 Nd\n0.288836 0.839630 0.153424 Ag\n0.160370 0.449206 0.153424 Ag\n0.550794 0.711164 0.153424 Ag\n0.046967 0.830287 0.152609 Ag\n0.169713 0.216680 0.152609 Ag\n0.783320 0.953033 0.152609 Ag\n0.046967 0.830287 0.847391 Ag\n0.169713 0.216680 0.847391 Ag\n0.783320 0.953033 0.847391 Ag\n0.288836 0.839630 0.846576 Ag\n0.160370 0.449206 0.846576 Ag\n0.550794 0.711164 0.846576 Ag\n0.845602 0.274664 0.500000 Ag\n0.725336 0.570938 0.500000 Ag\n0.429062 0.154398 0.500000 Ag\n0.487544 0.392921 0.500000 Ag\n0.607079 0.094623 0.500000 Ag\n0.905377 0.512456 0.500000 Ag\n0.333333 0.666667 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.999110 0.227956 0.330487 Ag\n0.772044 0.771155 0.330487 Ag\n0.228845 0.000890 0.330487 Ag\n0.333100 0.438790 0.331885 Ag\n0.561210 0.894309 0.331885 Ag\n0.105691 0.666900 0.331885 Ag\n0.333100 0.438790 0.668115 Ag\n0.561210 0.894309 0.668115 Ag\n0.105691 0.666900 0.668115 Ag\n0.999110 0.227956 0.669513 Ag\n0.772044 0.771155 0.669513 Ag\n0.228845 0.000890 0.669513 Ag\n0.741369 0.138563 0.240441 Ag\n0.861437 0.602806 0.240441 Ag\n0.397194 0.258631 0.240441 Ag\n0.592062 0.524505 0.234866 Ag\n0.475495 0.067557 0.234866 Ag\n0.932443 0.407938 0.234866 Ag\n0.592062 0.524505 0.765134 Ag\n0.475495 0.067557 0.765134 Ag\n0.932443 0.407938 0.765134 Ag\n0.741369 0.138563 0.759559 Ag\n0.861437 0.602806 0.759559 Ag\n0.397194 0.258631 0.759559 Ag\n0.333333 0.666667 0.296585 Ag\n0.000000 0.000000 0.296024 Ag\n0.000000 0.000000 0.703976 Ag\n0.333333 0.666667 0.703415 Ag\n0.647957 0.198594 0.000000 Ag\n0.801406 0.449363 0.000000 Ag\n0.550637 0.352043 0.000000 Ag\n",
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"spacegroup": 174
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{
"id": "mp-1183249",
"created_at": "2022-09-04T14:47:15.065246Z",
"structure_string": "Ag6 Se2\n1.0\n3.013150 -5.218930 0.000000\n3.013150 5.218930 0.000000\n0.000000 0.000000 4.851593\nAg Se\n6 2\ndirect\n0.162504 0.325009 0.250000 Ag\n0.674991 0.837496 0.250000 Ag\n0.162504 0.837496 0.250000 Ag\n0.837496 0.674991 0.750000 Ag\n0.325009 0.162504 0.750000 Ag\n0.837496 0.162504 0.750000 Ag\n0.333333 0.666667 0.750000 Se\n0.666667 0.333333 0.250000 Se\n",
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"formula_full": "Ag6 Se2",
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{
"id": "mp-1192521",
"created_at": "2022-09-04T14:47:15.071725Z",
"structure_string": "Na5 Nd4 Si4 O16 F1\n1.0\n-6.020557 6.020557 2.756430\n6.020557 -6.020557 2.756430\n6.020557 6.020557 -2.756430\nNa Nd Si O F\n5 4 4 16 1\ndirect\n0.097561 0.403187 0.484285 Na\n0.918903 0.613276 0.515715 Na\n0.386724 0.902439 0.305627 Na\n0.596813 0.081097 0.694373 Na\n0.500000 0.500000 0.000000 Na\n0.135264 0.833451 0.932791 Nd\n0.900660 0.202473 0.067209 Nd\n0.797527 0.864736 0.698187 Nd\n0.166549 0.099340 0.301813 Nd\n0.244524 0.593601 0.854478 Si\n0.739123 0.390046 0.145522 Si\n0.609954 0.755476 0.349077 Si\n0.406399 0.260877 0.650923 Si\n0.131759 0.621975 0.722275 O\n0.899700 0.409484 0.277725 O\n0.590516 0.868241 0.490216 O\n0.378025 0.100300 0.509784 O\n0.542521 0.778854 0.856351 O\n0.922503 0.686170 0.143649 O\n0.313830 0.457479 0.236333 O\n0.221146 0.077497 0.763667 O\n0.036700 0.281442 0.827479 O\n0.453963 0.209221 0.172521 O\n0.790779 0.963300 0.244742 O\n0.718558 0.546037 0.755258 O\n0.252389 0.684259 0.029259 O\n0.655000 0.223130 0.970741 O\n0.776870 0.747611 0.431871 O\n0.315741 0.345000 0.568129 O\n0.000000 0.000000 0.000000 F\n",
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"formula_full": "Na5 Nd4 Si4 O16 F1",
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"spacegroup": 82
},
{
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{
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{
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