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"results": [
{
"id": "mp-585963",
"created_at": "2022-09-04T14:40:19.010472Z",
"structure_string": "Rb14 Th4 P12 Se42\n1.0\n11.826269 0.000000 0.000000\n0.692534 12.643074 0.000000\n4.090056 0.708609 16.008532\nRb Th P Se\n14 4 12 42\ndirect\n0.526349 0.996364 0.176344 Rb\n0.411706 0.835720 0.591177 Rb\n0.066951 0.169416 0.894580 Rb\n0.636582 0.291440 0.989646 Rb\n0.959459 0.984543 0.654213 Rb\n0.273659 0.508736 0.748810 Rb\n0.588294 0.164280 0.408823 Rb\n0.726341 0.491264 0.251190 Rb\n0.713401 0.306087 0.677808 Rb\n0.363418 0.708560 0.010354 Rb\n0.933049 0.830584 0.105420 Rb\n0.040541 0.015457 0.345787 Rb\n0.473651 0.003636 0.823656 Rb\n0.286599 0.693913 0.322192 Rb\n0.198838 0.362009 0.490204 Th\n0.142250 0.316455 0.149189 Th\n0.857750 0.683545 0.850811 Th\n0.801162 0.637991 0.509796 Th\n0.599475 0.656813 0.748466 P\n0.220004 0.025123 0.085444 P\n0.423048 0.220694 0.649012 P\n0.918412 0.464954 0.992280 P\n0.400525 0.343187 0.251534 P\n0.073449 0.639210 0.593130 P\n0.747282 0.847672 0.359660 P\n0.926551 0.360790 0.406870 P\n0.081588 0.535046 0.007720 P\n0.576952 0.779306 0.350988 P\n0.252718 0.152328 0.640340 P\n0.779996 0.974877 0.914556 P\n0.958618 0.500993 0.612136 Se\n0.745312 0.419388 0.462558 Se\n0.432623 0.353174 0.551951 Se\n0.268626 0.128279 0.504946 Se\n0.922098 0.285098 0.289325 Se\n0.011723 0.760768 0.508584 Se\n0.569366 0.259000 0.211920 Se\n0.599668 0.732808 0.222428 Se\n0.254688 0.580612 0.537442 Se\n0.438291 0.901843 0.387178 Se\n0.259092 0.903538 0.176918 Se\n0.406298 0.446361 0.355706 Se\n0.359726 0.431890 0.140150 Se\n0.731374 0.871721 0.495054 Se\n0.045802 0.105425 0.142473 Se\n0.430634 0.741000 0.788080 Se\n0.663641 0.834304 0.932375 Se\n0.077902 0.714902 0.710675 Se\n0.089248 0.683158 0.930615 Se\n0.121924 0.288026 0.670908 Se\n0.786591 0.047718 0.029357 Se\n0.777259 0.589408 0.027998 Se\n0.400332 0.267192 0.777572 Se\n0.954198 0.894575 0.857527 Se\n0.786044 0.987131 0.277717 Se\n0.640274 0.568110 0.859850 Se\n0.336359 0.165696 0.067625 Se\n0.222741 0.410592 0.972002 Se\n0.567377 0.646826 0.448049 Se\n0.762208 0.748687 0.692206 Se\n0.213956 0.012869 0.722283 Se\n0.041382 0.499007 0.387864 Se\n0.237792 0.251313 0.307794 Se\n0.946725 0.446896 0.856334 Se\n0.910752 0.316842 0.069385 Se\n0.561709 0.098157 0.612822 Se\n0.213409 0.952282 0.970643 Se\n0.740908 0.096462 0.823082 Se\n0.053275 0.553104 0.143666 Se\n0.593702 0.553639 0.644294 Se\n0.988277 0.239232 0.491416 Se\n0.878076 0.711974 0.329092 Se\n",
"nsites": 72,
"nelements": 4,
"elements": [
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"Th",
"P",
"Se"
],
"chemical_system": "P-Rb-Se-Th",
"density": 4.032510964587649,
"density_atomic": 0.030080188596760753,
"volume": 2393.60201377705,
"volume_molar": 20.020289236645635,
"formula_full": "Rb14 Th4 P12 Se42",
"formula_reduced": "Rb7Th2(P2Se7)3",
"formula_anonymous": "A2B6C7D21",
"energy": -333.92792872,
"energy_per_atom": -4.637887898888889,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -314.10392872,
"band_gap": 1.0757,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.183000Z",
"spacegroup": 2
},
{
"id": "mp-754937",
"created_at": "2022-09-04T14:40:19.018586Z",
"structure_string": "Li1 Ti3 O6\n1.0\n1.481323 7.121337 0.000000\n-1.481323 7.121337 0.000000\n0.000000 0.218609 4.998321\nLi Ti O\n1 3 6\ndirect\n0.213805 0.213805 0.935104 Li\n0.652027 0.652027 0.469729 Ti\n0.996365 0.996365 0.999875 Ti\n0.346759 0.346759 0.520693 Ti\n0.904362 0.904362 0.313701 O\n0.768653 0.768653 0.709966 O\n0.569621 0.569621 0.175516 O\n0.432125 0.432125 0.816211 O\n0.228586 0.228586 0.302975 O\n0.099895 0.099895 0.695931 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.882113485803512,
"density_atomic": 0.09482755573120523,
"volume": 105.45457934554003,
"volume_molar": 6.3506232060543075,
"formula_full": "Li1 Ti3 O6",
"formula_reduced": "LiTi3O6",
"formula_anonymous": "AB3C6",
"energy": -88.19829422,
"energy_per_atom": -8.819829422,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:54.840000Z",
"spacegroup": 8
},
{
"id": "mp-865531",
"created_at": "2022-09-04T14:40:19.026156Z",
"structure_string": "Ti1 Mn2 Al1\n1.0\n0.000000 2.980207 2.980207\n2.980207 0.000000 2.980207\n2.980207 2.980207 0.000000\nTi Mn Al\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Mn\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Al\n",
"nsites": 4,
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"elements": [
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"Mn",
"Al"
],
"chemical_system": "Al-Mn-Ti",
"density": 5.79434850336243,
"density_atomic": 0.07555978339490924,
"volume": 52.93821422295787,
"volume_molar": 7.970034440842158,
"formula_full": "Ti1 Mn2 Al1",
"formula_reduced": "TiMn2Al",
"formula_anonymous": "ABC2",
"energy": -31.30757711,
"energy_per_atom": -7.8268942775,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:55.406000Z",
"spacegroup": 225
},
{
"id": "mp-1099844",
"created_at": "2022-09-04T14:40:19.027757Z",
"structure_string": "Sr4 Ca4 Co6 Cu2 O24\n1.0\n7.719529 0.000000 0.000000\n0.000000 7.676871 0.000000\n0.000000 0.032746 7.684366\nSr Ca Co Cu O\n4 4 6 2 24\ndirect\n0.000000 0.249539 0.750801 Sr\n0.500000 0.249463 0.750522 Sr\n0.500000 0.249625 0.249621 Sr\n0.000000 0.750797 0.248999 Sr\n0.000000 0.751456 0.751469 Ca\n0.500000 0.751283 0.752184 Ca\n0.000000 0.248947 0.248507 Ca\n0.500000 0.751428 0.247668 Ca\n0.249940 0.502286 0.000055 Co\n0.750060 0.502286 0.000055 Co\n0.250001 0.998443 0.499875 Co\n0.749999 0.998443 0.499875 Co\n0.249867 0.501508 0.499920 Co\n0.750133 0.501508 0.499920 Co\n0.250001 0.000099 0.000048 Cu\n0.749999 0.000099 0.000048 Cu\n0.249892 0.992195 0.744146 O\n0.750108 0.992195 0.744146 O\n0.250172 0.506958 0.747308 O\n0.749828 0.506958 0.747308 O\n0.250245 0.998476 0.255887 O\n0.749755 0.998476 0.255887 O\n0.250283 0.502601 0.252830 O\n0.749717 0.502601 0.252830 O\n0.246865 0.256779 0.003423 O\n0.753135 0.256779 0.003423 O\n0.252576 0.744898 0.997054 O\n0.747424 0.744898 0.997054 O\n0.247554 0.252740 0.497497 O\n0.752446 0.252740 0.497497 O\n0.252034 0.747133 0.502070 O\n0.747966 0.747133 0.502070 O\n0.000000 0.997313 0.999630 O\n0.500000 0.986860 0.000330 O\n0.000000 0.502987 0.999572 O\n0.500000 0.506341 0.999995 O\n0.000000 0.997771 0.500245 O\n0.500000 0.990458 0.500015 O\n0.000000 0.502932 0.500424 O\n0.500000 0.504568 0.499792 O\n",
"nsites": 40,
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"elements": [
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"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 5.015528977484901,
"density_atomic": 0.08783688050935792,
"volume": 455.38957859208693,
"volume_molar": 6.856050357296576,
"formula_full": "Sr4 Ca4 Co6 Cu2 O24",
"formula_reduced": "Sr2Ca2Co3CuO12",
"formula_anonymous": "AB2C2D3E12",
"energy": -260.0879526,
"energy_per_atom": -6.502198815,
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"updated_at": "2021-11-28T01:35:01.151000Z",
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},
{
"id": "mp-757523",
"created_at": "2022-09-04T14:40:19.028635Z",
"structure_string": "Li4 Fe4 Si10 O26\n1.0\n7.545493 0.000000 0.000000\n2.085310 7.382164 0.000000\n3.685426 0.053097 9.158971\nLi Fe Si O\n4 4 10 26\ndirect\n0.184716 0.079807 0.867512 Li\n0.159254 0.408030 0.744535 Li\n0.840746 0.591970 0.255465 Li\n0.815284 0.920193 0.132488 Li\n0.028849 0.156245 0.600807 Fe\n0.440909 0.840313 0.400902 Fe\n0.559091 0.159687 0.599098 Fe\n0.971151 0.843755 0.399193 Fe\n0.149562 0.222954 0.265795 Si\n0.214181 0.692729 0.043537 Si\n0.308492 0.457643 0.407899 Si\n0.264755 0.765771 0.728122 Si\n0.629255 0.704907 0.045383 Si\n0.370745 0.295093 0.954617 Si\n0.735245 0.234229 0.271878 Si\n0.691508 0.542357 0.592101 Si\n0.785819 0.307271 0.956463 Si\n0.850438 0.777046 0.734205 Si\n0.022751 0.771502 0.184224 O\n0.158858 0.054942 0.380508 O\n0.295597 0.161624 0.096337 O\n0.200392 0.399665 0.306797 O\n0.073994 0.692657 0.740572 O\n0.414101 0.681110 0.069975 O\n0.237534 0.677530 0.422590 O\n0.277725 0.324347 0.550117 O\n0.549883 0.411340 0.309971 O\n0.369273 0.216439 0.809974 O\n0.211267 0.495567 0.994571 O\n0.301835 0.936395 0.618124 O\n0.212760 0.829897 0.899090 O\n0.787240 0.170103 0.100910 O\n0.698165 0.063605 0.381876 O\n0.788733 0.504433 0.005429 O\n0.630727 0.783561 0.190026 O\n0.450117 0.588660 0.690029 O\n0.722275 0.675653 0.449883 O\n0.762466 0.322470 0.577410 O\n0.585899 0.318890 0.930025 O\n0.926006 0.307343 0.259428 O\n0.799608 0.600335 0.693203 O\n0.704403 0.838376 0.903663 O\n0.841142 0.945058 0.619492 O\n0.977249 0.228498 0.815776 O\n",
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],
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"density_atomic": 0.08624515020607113,
"volume": 510.17361434084063,
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"formula_full": "Li4 Fe4 Si10 O26",
"formula_reduced": "Li2Fe2Si5O13",
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{
"id": "mp-1078668",
"created_at": "2022-09-04T14:40:19.032462Z",
"structure_string": "Ni2 Pb2 O6\n1.0\n-2.723750 -4.717707 -0.000342\n5.447560 -0.000035 -0.000033\n-0.000009 -3.144786 4.793008\nNi Pb O\n2 2 6\ndirect\n0.998333 0.999169 0.002495 Ni\n0.998340 0.499170 0.502489 Ni\n0.422152 0.211057 0.366761 Pb\n0.422176 0.711098 0.866750 Pb\n0.503955 0.379774 0.709342 O\n0.166455 0.786696 0.709362 O\n0.910881 0.124189 0.709364 O\n0.910901 0.286728 0.209344 O\n0.166464 0.879753 0.209344 O\n0.503944 0.624165 0.209350 O\n",
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"formula_full": "Ni2 Pb2 O6",
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{
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"structure_string": "Er4 Cu4 P8\n1.0\n3.699853 0.000000 0.000000\n0.000000 3.732368 0.000000\n0.000000 0.000000 19.330478\nEr Cu P\n4 4 8\ndirect\n0.250000 0.726460 0.382748 Er\n0.250000 0.773540 0.882748 Er\n0.750000 0.273540 0.617252 Er\n0.750000 0.226460 0.117252 Er\n0.250000 0.228859 0.250042 Cu\n0.750000 0.771141 0.749958 Cu\n0.250000 0.271141 0.750042 Cu\n0.750000 0.728859 0.249958 Cu\n0.750000 0.802607 0.501343 P\n0.750000 0.697393 0.001343 P\n0.250000 0.197393 0.498657 P\n0.250000 0.302607 0.998657 P\n0.250000 0.727764 0.170625 P\n0.750000 0.227764 0.329375 P\n0.750000 0.272236 0.829375 P\n0.250000 0.772236 0.670625 P\n",
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{
"id": "mp-32994",
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"structure_string": "Hf4 N3\n1.0\n-2.265909 2.265909 4.559352\n2.265909 -2.265909 4.559352\n2.265909 2.265909 -4.559352\nHf N\n4 3\ndirect\n0.760844 0.760844 0.000000 Hf\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 0.500000 Hf\n0.239156 0.239156 0.000000 Hf\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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{
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}