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{
"id": "mp-792807",
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"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n5.917691 -8.341504 0.000000\n5.917691 8.341504 0.000000\n-5.840390 0.000000 8.395808\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.624373 0.873009 0.249626 Li\n0.379764 0.256268 0.128609 Li\n0.750374 0.375627 0.126991 Li\n0.873009 0.249626 0.624373 Li\n0.256268 0.128609 0.379764 Li\n0.128609 0.379764 0.256268 Li\n0.871391 0.620236 0.743732 Li\n0.743732 0.871391 0.620236 Li\n0.126991 0.750374 0.375627 Li\n0.249626 0.624373 0.873009 Li\n0.620236 0.743732 0.871391 Li\n0.375627 0.126991 0.750374 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.244775 0.872038 0.120854 P\n0.879146 0.755225 0.127962 P\n0.623688 0.246364 0.372846 P\n0.872038 0.120854 0.244775 P\n0.372846 0.623688 0.246364 P\n0.753636 0.627154 0.376312 P\n0.246364 0.372846 0.623688 P\n0.127962 0.879146 0.755225 P\n0.627154 0.376312 0.753636 P\n0.376312 0.753636 0.627154 P\n0.120854 0.244775 0.872038 P\n0.755225 0.127962 0.879146 P\n0.409792 0.618825 0.107320 O\n0.199410 0.003349 0.108097 O\n0.108097 0.199410 0.003349 O\n0.386113 0.885440 0.088726 O\n0.708395 0.716200 0.091266 O\n0.700532 0.989573 0.109419 O\n0.594780 0.206671 0.201906 O\n0.618825 0.107320 0.409792 O\n0.490394 0.282517 0.378087 O\n0.378087 0.490394 0.282517 O\n0.010427 0.890581 0.299468 O\n0.890581 0.299468 0.010427 O\n0.614552 0.497276 0.203470 O\n0.003349 0.108097 0.199410 O\n0.885440 0.088726 0.386113 O\n0.908734 0.291605 0.283800 O\n0.283800 0.908734 0.291605 O\n0.911274 0.613887 0.114560 O\n0.796530 0.385448 0.502724 O\n0.502724 0.796530 0.385448 O\n0.717483 0.621913 0.509606 O\n0.892680 0.590208 0.381175 O\n0.206671 0.201906 0.594780 O\n0.201906 0.594780 0.206671 O\n0.798094 0.405220 0.793329 O\n0.793329 0.798094 0.405220 O\n0.107320 0.409792 0.618825 O\n0.282517 0.378087 0.490394 O\n0.497276 0.203470 0.614552 O\n0.203470 0.614552 0.497276 O\n0.088726 0.386113 0.885440 O\n0.716200 0.091266 0.708395 O\n0.091266 0.708395 0.716200 O\n0.114560 0.911274 0.613887 O\n0.996651 0.891903 0.800590 O\n0.385448 0.502724 0.796530 O\n0.109419 0.700532 0.989573 O\n0.989573 0.109419 0.700532 O\n0.621913 0.509606 0.717483 O\n0.509606 0.717483 0.621913 O\n0.381175 0.892680 0.590208 O\n0.405220 0.793329 0.798094 O\n0.299468 0.010427 0.890581 O\n0.291605 0.283800 0.908734 O\n0.613887 0.114560 0.911274 O\n0.891903 0.800590 0.996651 O\n0.800590 0.996651 0.891903 O\n0.590208 0.381175 0.892680 O\n",
"nsites": 80,
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"elements": [
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],
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"density": 3.2984724569377732,
"density_atomic": 0.09651634039795072,
"volume": 828.8751901506887,
"volume_molar": 6.239503834449017,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"energy": -605.93803955,
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"updated_at": "2021-11-28T01:34:31.378000Z",
"spacegroup": 148
},
{
"id": "mp-1245438",
"created_at": "2022-09-04T14:39:45.384114Z",
"structure_string": "V6 Cr2 N6\n1.0\n6.636373 0.000489 0.000000\n-3.317525 5.746274 0.000000\n0.000000 0.000000 4.015976\nV Cr N\n6 2 6\ndirect\n0.834984 0.669841 0.250000 V\n0.834825 0.165099 0.250000 V\n0.330124 0.165233 0.250000 V\n0.165016 0.330159 0.750000 V\n0.165175 0.834901 0.750000 V\n0.669876 0.834767 0.750000 V\n0.666703 0.333335 0.750000 Cr\n0.333297 0.666665 0.250000 Cr\n0.825655 0.651310 0.750000 N\n0.825430 0.174070 0.750000 N\n0.348184 0.174165 0.750000 N\n0.174345 0.348690 0.250000 N\n0.174570 0.825930 0.250000 N\n0.651816 0.825835 0.250000 N\n",
"nsites": 14,
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"elements": [
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"Cr",
"N"
],
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"formula_full": "V6 Cr2 N6",
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"formula_anonymous": "AB3C3",
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},
{
"id": "mp-755968",
"created_at": "2022-09-04T14:39:45.275810Z",
"structure_string": "Na5 Li1 Fe2 P2 C2 O14\n1.0\n8.950191 0.187597 -0.001094\n0.134167 5.224011 -0.001337\n-0.000821 -0.001795 6.698875\nNa Li Fe P C O\n5 1 2 2 2 14\ndirect\n0.261597 0.254834 0.005600 Na\n0.261727 0.255055 0.494167 Na\n0.733111 0.738858 0.504663 Na\n0.733251 0.739130 0.995794 Na\n0.915937 0.232083 0.750065 Na\n0.104138 0.768622 0.250144 Li\n0.346175 0.776835 0.749956 Fe\n0.648094 0.218081 0.249982 Fe\n0.408695 0.711155 0.249900 P\n0.584635 0.280266 0.749928 P\n0.056413 0.718699 0.750064 C\n0.951599 0.294033 0.250059 C\n0.084592 0.382437 0.250029 O\n0.114102 0.943203 0.750012 O\n0.147072 0.515574 0.749912 O\n0.309197 0.790525 0.065904 O\n0.309050 0.790401 0.433807 O\n0.432727 0.152229 0.749905 O\n0.437275 0.414586 0.249726 O\n0.558580 0.577973 0.749980 O\n0.559709 0.842942 0.250158 O\n0.681207 0.199581 0.563498 O\n0.681278 0.199753 0.936352 O\n0.835853 0.457464 0.250094 O\n0.930679 0.049160 0.250045 O\n0.913308 0.696521 0.750256 O\n",
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"density_atomic": 0.083055610141256,
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"formula_full": "Na5 Li1 Fe2 P2 C2 O14",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -183.50797178,
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"updated_at": "2021-11-28T01:34:40.853000Z",
"spacegroup": 6
},
{
"id": "mp-1232337",
"created_at": "2022-09-04T14:39:45.283452Z",
"structure_string": "K2 Cu1 Ni2 S2 O2\n1.0\n-1.907695 1.907695 10.839358\n1.907695 -1.907695 10.839358\n1.907695 1.907695 -10.839358\nK Cu Ni S O\n2 1 2 2 2\ndirect\n0.589106 0.589106 0.000000 K\n0.410894 0.410894 0.000000 K\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.815845 0.815845 0.000000 S\n0.184155 0.184155 0.000000 S\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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],
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"formula_full": "K2 Cu1 Ni2 S2 O2",
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{
"id": "mp-772948",
"created_at": "2022-09-04T14:39:45.289425Z",
"structure_string": "Li14 V14 P16 O68\n1.0\n20.042900 0.000000 0.000000\n0.000000 8.070746 0.000000\n0.000000 4.083332 9.387300\nLi V P O\n14 14 16 68\ndirect\n0.000000 0.000000 0.500000 Li\n0.363465 0.765728 0.848890 Li\n0.500000 0.000000 0.000000 Li\n0.136535 0.765728 0.348890 Li\n0.949784 0.546266 0.813202 Li\n0.242028 0.668465 0.693563 Li\n0.742028 0.331535 0.806437 Li\n0.550216 0.546266 0.313202 Li\n0.449784 0.453734 0.686798 Li\n0.257972 0.668465 0.193563 Li\n0.757972 0.331535 0.306437 Li\n0.050216 0.453734 0.186798 Li\n0.863465 0.234272 0.651110 Li\n0.636535 0.234272 0.151110 Li\n0.665113 0.973617 0.952462 V\n0.078574 0.896918 0.887862 V\n0.834887 0.973617 0.452462 V\n0.421426 0.896918 0.387862 V\n0.643384 0.718259 0.797747 V\n0.856616 0.718259 0.297747 V\n0.000000 0.500000 0.500000 V\n0.143384 0.281741 0.702253 V\n0.500000 0.500000 0.000000 V\n0.356616 0.281741 0.202253 V\n0.578574 0.103082 0.612138 V\n0.165113 0.026383 0.547538 V\n0.921426 0.103082 0.112138 V\n0.334887 0.026383 0.047538 V\n0.728399 0.054157 0.645606 P\n0.491234 0.815762 0.682455 P\n0.771601 0.054157 0.145606 P\n0.083198 0.663775 0.694750 P\n0.850093 0.608577 0.593247 P\n0.008766 0.815762 0.182455 P\n0.416802 0.663775 0.194750 P\n0.350093 0.391423 0.906753 P\n0.649907 0.608577 0.093247 P\n0.583198 0.336225 0.805250 P\n0.991234 0.184238 0.817545 P\n0.149907 0.391423 0.406753 P\n0.916802 0.336225 0.305250 P\n0.228399 0.945843 0.854394 P\n0.508766 0.184238 0.317545 P\n0.271601 0.945843 0.354394 P\n0.296906 0.885284 0.931914 O\n0.172800 0.836197 0.957545 O\n0.609561 0.939760 0.807099 O\n0.230279 0.901860 0.718022 O\n0.482747 0.023294 0.633331 O\n0.203094 0.885284 0.431914 O\n0.327200 0.836197 0.457545 O\n0.700906 0.724381 0.972073 O\n0.890439 0.939760 0.307099 O\n0.881048 0.742114 0.649582 O\n0.269721 0.901860 0.218022 O\n0.017253 0.023294 0.133331 O\n0.719858 0.850008 0.675923 O\n0.088305 0.852272 0.564774 O\n0.067569 0.683380 0.835631 O\n0.469302 0.732970 0.842123 O\n0.566525 0.787962 0.655054 O\n0.446734 0.733260 0.600294 O\n0.597334 0.564756 0.994509 O\n0.799094 0.724381 0.472073 O\n0.019187 0.577539 0.662523 O\n0.618952 0.742114 0.149582 O\n0.780142 0.850008 0.175923 O\n0.411695 0.852272 0.064774 O\n0.432431 0.683380 0.335631 O\n0.030698 0.732970 0.342123 O\n0.933475 0.787962 0.155054 O\n0.053266 0.733260 0.100294 O\n0.902666 0.564756 0.494509 O\n0.321480 0.565666 0.800661 O\n0.647670 0.448546 0.794321 O\n0.147670 0.551454 0.705679 O\n0.821480 0.434334 0.699339 O\n0.519187 0.422461 0.837477 O\n0.480813 0.577539 0.162523 O\n0.178520 0.565666 0.300661 O\n0.852330 0.448546 0.294321 O\n0.352330 0.551454 0.205679 O\n0.678520 0.434334 0.199339 O\n0.097334 0.435244 0.505491 O\n0.946734 0.266740 0.899706 O\n0.066525 0.212038 0.844946 O\n0.969302 0.267030 0.657877 O\n0.567569 0.316620 0.664369 O\n0.588305 0.147728 0.935226 O\n0.219858 0.149992 0.824077 O\n0.381048 0.257886 0.850418 O\n0.980813 0.422461 0.337477 O\n0.200906 0.275619 0.527927 O\n0.402666 0.435244 0.005491 O\n0.553266 0.266740 0.399706 O\n0.433475 0.212038 0.344946 O\n0.530698 0.267030 0.157877 O\n0.932431 0.316620 0.164369 O\n0.911695 0.147728 0.435226 O\n0.280142 0.149992 0.324077 O\n0.982747 0.976706 0.866669 O\n0.730279 0.098140 0.781978 O\n0.118952 0.257886 0.350418 O\n0.109561 0.060240 0.692901 O\n0.299094 0.275619 0.027927 O\n0.672800 0.163803 0.542455 O\n0.796906 0.114716 0.568086 O\n0.517253 0.976706 0.366669 O\n0.769721 0.098140 0.281978 O\n0.390439 0.060240 0.192901 O\n0.827200 0.163803 0.042455 O\n0.703094 0.114716 0.068086 O\n",
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{
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{
"id": "mp-1097529",
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"structure_string": "Ba1 Tl2 Pb1\n1.0\n-7.163545 7.285220 10.126182\n7.163545 -7.285220 10.126182\n7.163545 7.285220 -10.126182\nBa Tl Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.285412 0.000000 0.285412 Tl\n0.714588 0.000000 0.714588 Tl\n0.500000 0.000000 0.500000 Pb\n",
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{
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