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{
"id": "mp-625526",
"created_at": "2022-09-04T14:39:48.434714Z",
"structure_string": "Te2 H4 O8\n1.0\n4.970406 0.000000 0.000000\n0.000000 5.265657 0.000000\n0.000000 2.255303 5.504935\nTe H O\n2 4 8\ndirect\n0.749459 0.474906 0.998006 Te\n0.250541 0.974906 0.998006 Te\n0.926661 0.494919 0.379159 H\n0.485535 0.248069 0.619191 H\n0.514465 0.748069 0.619191 H\n0.073339 0.994919 0.379159 H\n0.881219 0.339402 0.330740 O\n0.383878 0.073642 0.667876 O\n0.616122 0.573642 0.667876 O\n0.118781 0.839402 0.330740 O\n0.062309 0.325656 0.888008 O\n0.567962 0.121146 0.105094 O\n0.432038 0.621146 0.105094 O\n0.937691 0.825656 0.888008 O\n",
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{
"id": "mp-1204845",
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"nsites": 38,
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"elements": [
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"N",
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],
"chemical_system": "C-Cl-H-N-O-S",
"density": 1.4216427110571406,
"density_atomic": 0.07440571731018618,
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"formula_full": "H14 C4 S2 N8 Cl2 O8",
"formula_reduced": "H7C2SN4ClO4",
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"energy": -220.47957879,
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"spacegroup": 2
},
{
"id": "mp-1225153",
"created_at": "2022-09-04T14:39:48.419605Z",
"structure_string": "Eu1 Cu4 Pd1\n1.0\n0.000000 0.000000 -4.219807\n-5.160208 0.001150 0.000000\n-2.581100 4.467177 0.000000\nEu Cu Pd\n1 4 1\ndirect\n0.000000 0.999969 0.999986 Eu\n0.000000 0.666576 0.666518 Cu\n0.500000 0.504030 0.504031 Cu\n0.500000 0.503975 0.992001 Cu\n0.500000 0.991962 0.504003 Cu\n0.000000 0.333388 0.333561 Pd\n",
"nsites": 6,
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"elements": [
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"density": 8.751118332797482,
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"volume": 97.26061926269756,
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"formula_full": "Eu1 Cu4 Pd1",
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"formula_anonymous": "ABC4",
"energy": -33.33881359,
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"updated_at": "2021-11-28T01:34:27.705000Z",
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{
"id": "mp-555856",
"created_at": "2022-09-04T14:39:48.426364Z",
"structure_string": "Sr8 Mn4 Cu6 S8 O8\n1.0\n-2.862691 5.729616 8.618354\n2.862691 -5.729616 8.618354\n2.862691 5.729616 -8.618354\nSr Mn Cu S O\n8 4 6 8 8\ndirect\n0.023594 0.643494 0.867782 Sr\n0.976406 0.356506 0.132218 Sr\n0.523594 0.655812 0.380100 Sr\n0.224288 0.844188 0.867782 Sr\n0.775712 0.155812 0.132218 Sr\n0.724288 0.856506 0.380100 Sr\n0.476406 0.344188 0.619900 Sr\n0.275712 0.143494 0.619900 Sr\n0.625802 0.254568 0.880370 Mn\n0.874198 0.754568 0.628766 Mn\n0.125802 0.245432 0.371234 Mn\n0.374198 0.745432 0.119630 Mn\n0.995433 0.250000 0.745433 Cu\n0.250000 0.250000 0.000000 Cu\n0.495433 0.750000 0.745433 Cu\n0.504567 0.250000 0.254567 Cu\n0.750000 0.750000 0.000000 Cu\n0.004567 0.750000 0.254567 Cu\n0.955144 0.069320 0.368800 S\n0.455144 0.086344 0.885824 S\n0.544856 0.913656 0.114176 S\n0.200520 0.569320 0.114176 S\n0.799480 0.430680 0.885824 S\n0.044856 0.930680 0.631200 S\n0.700520 0.586344 0.631200 S\n0.299480 0.413656 0.368800 S\n0.250267 0.493175 0.743442 O\n0.749733 0.506825 0.256558 O\n0.249733 0.993175 0.242909 O\n0.750267 0.006825 0.757091 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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],
"chemical_system": "Cu-Mn-O-S-Sr",
"density": 4.952813835121412,
"density_atomic": 0.060130471297273995,
"volume": 565.4371114423875,
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"formula_full": "Sr8 Mn4 Cu6 S8 O8",
"formula_reduced": "Sr4Mn2Cu3(SO)4",
"formula_anonymous": "A2B3C4D4E4",
"energy": -212.04913473,
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},
{
"id": "mp-562513",
"created_at": "2022-09-04T14:39:48.434511Z",
"structure_string": "Cs4 U4 V4 O24\n1.0\n8.495406 0.000000 0.000000\n0.000000 7.839565 0.000000\n0.000000 2.942075 10.212974\nCs U V O\n4 4 4 24\ndirect\n0.267078 0.534507 0.135733 Cs\n0.767078 0.465493 0.364267 Cs\n0.732922 0.465493 0.864267 Cs\n0.232922 0.534507 0.635733 Cs\n0.481705 0.989572 0.319859 U\n0.981705 0.010428 0.180141 U\n0.518295 0.010428 0.680141 U\n0.018295 0.989572 0.819859 U\n0.147823 0.099427 0.442452 V\n0.647823 0.900573 0.057548 V\n0.852177 0.900573 0.557548 V\n0.352177 0.099427 0.942452 V\n0.440198 0.751076 0.380207 O\n0.940198 0.248924 0.119793 O\n0.559802 0.248924 0.619793 O\n0.059802 0.751076 0.880207 O\n0.025793 0.773133 0.239847 O\n0.525793 0.226867 0.260153 O\n0.974207 0.226867 0.760153 O\n0.474207 0.773133 0.739847 O\n0.344984 0.029067 0.504999 O\n0.844984 0.970933 0.995001 O\n0.655016 0.970933 0.495001 O\n0.155016 0.029067 0.004999 O\n0.133830 0.313083 0.429822 O\n0.633830 0.686917 0.070178 O\n0.866170 0.686917 0.570178 O\n0.366170 0.313083 0.929822 O\n0.440389 0.969125 0.107033 O\n0.940389 0.030875 0.392967 O\n0.559611 0.030875 0.892967 O\n0.059611 0.969125 0.607033 O\n0.211383 0.072751 0.282825 O\n0.711383 0.927249 0.217175 O\n0.788617 0.927249 0.717175 O\n0.288617 0.072751 0.782825 O\n",
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{
"id": "mp-1228416",
"created_at": "2022-09-04T14:39:48.435840Z",
"structure_string": "Ba2 Al1 In3\n1.0\n2.625956 6.023010 0.000000\n-2.625956 6.023010 0.000000\n0.000000 5.990987 6.080719\nBa Al In\n2 1 3\ndirect\n0.748884 0.748884 0.800998 Ba\n0.249650 0.249650 0.199859 Ba\n0.572293 0.572293 0.589250 Al\n0.436985 0.436985 0.410636 In\n0.067763 0.067763 0.763315 In\n0.924424 0.924424 0.235943 In\n",
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{
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"structure_string": "Nb1 Fe7 P12 O48\n1.0\n8.806421 0.000000 0.000000\n-0.026907 8.834866 0.000000\n-0.000033 -0.027341 12.308838\nNb Fe P O\n1 7 12 48\ndirect\n0.747091 0.465130 0.618133 Nb\n0.250626 0.964111 0.619184 Fe\n0.252530 0.532868 0.382447 Fe\n0.248445 0.034900 0.118790 Fe\n0.249561 0.464615 0.881689 Fe\n0.750983 0.537602 0.119060 Fe\n0.752104 0.963320 0.880811 Fe\n0.749996 0.038413 0.380657 Fe\n0.034432 0.247855 0.498540 P\n0.469606 0.749677 0.000449 P\n0.530949 0.250465 0.000781 P\n0.968697 0.751170 0.498670 P\n0.108123 0.393798 0.144158 P\n0.110309 0.106383 0.856249 P\n0.385044 0.605320 0.645853 P\n0.388749 0.894217 0.355391 P\n0.610187 0.102704 0.644028 P\n0.610285 0.393940 0.352627 P\n0.892004 0.609409 0.858246 P\n0.889514 0.894649 0.144774 P\n0.065299 0.654521 0.422233 O\n0.065818 0.840187 0.580603 O\n0.063710 0.911076 0.143702 O\n0.064570 0.590550 0.861500 O\n0.128276 0.142572 0.570347 O\n0.139760 0.351361 0.433977 O\n0.178883 0.446442 0.036316 O\n0.176880 0.055303 0.965822 O\n0.147754 0.226439 0.163724 O\n0.147697 0.274574 0.837229 O\n0.173427 0.495124 0.233814 O\n0.182720 0.005487 0.769006 O\n0.319994 0.996911 0.268553 O\n0.311528 0.504598 0.731159 O\n0.355378 0.774343 0.664461 O\n0.350476 0.726639 0.334742 O\n0.329138 0.560075 0.532313 O\n0.323137 0.939890 0.466697 O\n0.365338 0.852045 0.068189 O\n0.371060 0.644761 0.930212 O\n0.436231 0.092155 0.640258 O\n0.437598 0.413071 0.347250 O\n0.433136 0.156264 0.079261 O\n0.435564 0.342183 0.919499 O\n0.565434 0.658310 0.081732 O\n0.567447 0.843181 0.921611 O\n0.561040 0.581040 0.650910 O\n0.562329 0.913482 0.357915 O\n0.628697 0.355002 0.071826 O\n0.635304 0.147932 0.933159 O\n0.676842 0.058973 0.533314 O\n0.667028 0.437171 0.468707 O\n0.649638 0.227317 0.331266 O\n0.652081 0.272798 0.665874 O\n0.689262 0.498671 0.271458 O\n0.676771 0.002741 0.732621 O\n0.818794 0.996264 0.231833 O\n0.827081 0.507899 0.764189 O\n0.852989 0.726717 0.165115 O\n0.853523 0.774592 0.833439 O\n0.819006 0.556125 0.964014 O\n0.824961 0.942740 0.034027 O\n0.860373 0.646948 0.564922 O\n0.869231 0.857518 0.431669 O\n0.936557 0.089397 0.857516 O\n0.934250 0.408624 0.138539 O\n0.937717 0.155855 0.418239 O\n0.931036 0.343584 0.574706 O\n",
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{
"id": "mp-1093987",
"created_at": "2022-09-04T14:39:48.744305Z",
"structure_string": "La2 Mg1 In1\n1.0\n-6.272669 6.413873 8.674547\n6.272669 -6.413873 8.674547\n6.272669 6.413873 -8.674547\nLa Mg In\n2 1 1\ndirect\n0.000000 0.262881 0.262881 La\n0.000000 0.737119 0.737119 La\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 In\n",
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{
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{
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"structure_string": "Sr8 La12 Ti8 Cr12 O60\n1.0\n5.556692 0.000000 0.000000\n-0.004572 5.597727 0.000000\n-0.025920 -0.025009 39.276080\nSr La Ti Cr O\n8 12 8 12 60\ndirect\n0.009295 0.996240 0.049827 Sr\n0.008853 0.997551 0.250434 Sr\n0.009843 0.998810 0.450517 Sr\n0.010240 0.994339 0.650330 Sr\n0.011140 0.993703 0.850103 Sr\n0.491089 0.498356 0.350326 Sr\n0.491244 0.497727 0.150436 Sr\n0.492006 0.499174 0.550395 Sr\n0.489709 0.499935 0.748305 La\n0.488642 0.500017 0.948332 La\n0.510493 0.504592 0.050775 La\n0.510572 0.505482 0.250871 La\n0.510662 0.506507 0.650436 La\n0.508973 0.502146 0.450680 La\n0.511724 0.505746 0.850574 La\n0.989519 0.006292 0.150653 La\n0.989009 0.007546 0.350871 La\n0.985070 0.004398 0.550630 La\n0.986617 0.006119 0.748261 La\n0.985530 0.006246 0.947980 La\n0.999855 0.501759 0.000322 Ti\n0.999812 0.501786 0.399993 Ti\n0.000259 0.500205 0.500526 Ti\n0.000759 0.497178 0.601247 Ti\n0.000363 0.500865 0.800620 Ti\n0.499824 0.000107 0.100353 Ti\n0.499614 0.999815 0.300688 Ti\n0.000255 0.499974 0.200637 Ti\n0.000355 0.500067 0.099999 Cr\n0.999979 0.500528 0.699993 Cr\n0.999923 0.500007 0.899733 Cr\n0.499103 0.000143 0.999678 Cr\n0.499726 0.999977 0.200254 Cr\n0.499369 0.999793 0.500053 Cr\n0.499511 0.000273 0.599946 Cr\n0.498895 0.000148 0.899603 Cr\n0.499759 0.999959 0.400283 Cr\n0.498926 0.000184 0.699705 Cr\n0.499632 0.000146 0.800083 Cr\n0.000275 0.500140 0.300108 Cr\n0.995534 0.442539 0.049008 O\n0.995874 0.444402 0.249332 O\n0.996511 0.447181 0.449697 O\n0.995959 0.442251 0.649665 O\n0.995212 0.440193 0.849144 O\n0.231913 0.236823 0.192927 O\n0.236837 0.231826 0.106512 O\n0.236114 0.231382 0.306819 O\n0.231615 0.238170 0.393053 O\n0.230520 0.237729 0.592954 O\n0.231282 0.239184 0.506523 O\n0.236167 0.237623 0.709066 O\n0.235632 0.241961 0.791812 O\n0.235199 0.236430 0.908992 O\n0.235172 0.240981 0.991684 O\n0.268244 0.736817 0.293022 O\n0.265652 0.728214 0.006443 O\n0.267682 0.737382 0.092632 O\n0.263605 0.731091 0.206834 O\n0.262844 0.731741 0.406551 O\n0.262113 0.730390 0.493121 O\n0.270939 0.727491 0.693499 O\n0.262143 0.730566 0.606754 O\n0.264770 0.729330 0.806653 O\n0.272249 0.726248 0.893333 O\n0.504534 0.946157 0.349430 O\n0.504224 0.944798 0.149229 O\n0.508521 0.939641 0.550032 O\n0.503997 0.926056 0.750144 O\n0.504744 0.925909 0.950001 O\n0.497489 0.072505 0.050138 O\n0.497321 0.072502 0.250430 O\n0.497099 0.081095 0.650079 O\n0.496931 0.078357 0.449993 O\n0.496942 0.081054 0.849814 O\n0.740820 0.253765 0.106205 O\n0.746628 0.257908 0.193238 O\n0.741102 0.253510 0.306444 O\n0.746628 0.259476 0.393377 O\n0.747714 0.259184 0.593280 O\n0.746516 0.260686 0.506095 O\n0.740790 0.264071 0.791938 O\n0.736981 0.263012 0.708837 O\n0.740226 0.263466 0.991856 O\n0.735171 0.264559 0.908718 O\n0.758329 0.751498 0.006153 O\n0.754042 0.758512 0.092976 O\n0.758887 0.752801 0.206412 O\n0.753540 0.758171 0.293333 O\n0.759945 0.751698 0.493448 O\n0.757807 0.756458 0.693799 O\n0.760014 0.753919 0.406184 O\n0.760530 0.752203 0.606388 O\n0.759562 0.752390 0.806386 O\n0.759414 0.758112 0.893516 O\n0.002910 0.572449 0.150300 O\n0.002496 0.571808 0.350318 O\n0.002908 0.568959 0.549819 O\n0.004405 0.570490 0.750630 O\n0.004632 0.570897 0.950471 O\n",
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"volume_molar": 7.35710708912547,
"formula_full": "Sr8 La12 Ti8 Cr12 O60",
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{
"id": "mp-1217200",
"created_at": "2022-09-04T14:39:48.461568Z",
"structure_string": "Ti4 Mn6 V2\n1.0\n2.420708 -4.128989 0.000000\n2.420708 4.128989 0.000000\n0.000000 0.000000 7.898452\nTi Mn V\n4 6 2\ndirect\n0.666587 0.333413 0.302949 Ti\n0.332557 0.667443 0.182851 Ti\n0.332557 0.667443 0.817149 Ti\n0.666587 0.333413 0.697051 Ti\n0.169922 0.830078 0.500000 Mn\n0.342733 0.171470 0.000000 Mn\n0.828530 0.657267 0.000000 Mn\n0.827927 0.172073 0.000000 Mn\n0.002316 0.997684 0.240802 Mn\n0.002316 0.997684 0.759198 Mn\n0.661753 0.833742 0.500000 V\n0.166258 0.338247 0.500000 V\n",
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"formula_full": "Ti4 Mn6 V2",
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{
"id": "mp-1218411",
"created_at": "2022-09-04T14:39:48.462147Z",
"structure_string": "Sr6 Ca2 Mn4 O16\n1.0\n-3.826623 3.825030 0.000455\n-3.826210 -3.824617 0.000517\n-3.827980 0.000104 12.447263\nSr Ca Mn O\n6 2 4 16\ndirect\n0.178306 0.178260 0.643982 Sr\n0.678220 0.678258 0.643991 Sr\n0.324473 0.324451 0.350726 Sr\n0.824430 0.824452 0.350717 Sr\n0.070829 0.570814 0.858100 Sr\n0.570820 0.070805 0.858084 Sr\n0.429222 0.929182 0.142286 Ca\n0.929210 0.429228 0.142305 Ca\n0.497891 0.497811 0.004471 Mn\n0.997760 0.997772 0.004387 Mn\n0.251808 0.751965 0.496167 Mn\n0.751918 0.251957 0.496178 Mn\n0.332005 0.832006 0.336084 O\n0.832056 0.332040 0.336078 O\n0.077192 0.077184 0.845545 O\n0.577196 0.577204 0.845523 O\n0.420617 0.420613 0.158469 O\n0.920562 0.920582 0.158495 O\n0.172271 0.672299 0.655365 O\n0.672325 0.172313 0.655364 O\n0.246376 0.246297 0.007180 O\n0.746367 0.746331 0.007173 O\n0.746302 0.246289 0.007196 O\n0.246285 0.746293 0.007207 O\n0.501411 0.001373 0.497241 O\n0.001422 0.501425 0.497229 O\n0.001373 0.001374 0.497227 O\n0.501360 0.501427 0.497228 O\n",
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]
}