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{
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{
"id": "mp-13549",
"created_at": "2022-09-04T14:47:11.869765Z",
"structure_string": "Ce4 Zn4 Au4\n1.0\n4.652876 0.000000 0.000000\n0.000000 6.988137 0.000000\n0.000000 0.000000 8.040365\nCe Zn Au\n4 4 4\ndirect\n0.750000 0.494709 0.774821 Ce\n0.250000 0.005291 0.274821 Ce\n0.750000 0.994709 0.725179 Ce\n0.250000 0.505291 0.225179 Ce\n0.250000 0.205794 0.917596 Zn\n0.250000 0.705794 0.582404 Zn\n0.750000 0.794206 0.082404 Zn\n0.750000 0.294206 0.417596 Zn\n0.250000 0.772875 0.914013 Au\n0.250000 0.272875 0.585987 Au\n0.750000 0.727125 0.414013 Au\n0.750000 0.227125 0.085987 Au\n",
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},
{
"id": "mp-673833",
"created_at": "2022-09-04T14:39:43.195332Z",
"structure_string": "Li14 V2 As8\n1.0\n3.022990 6.682437 0.000000\n-3.022990 6.682437 0.000000\n0.000000 5.382144 10.712481\nLi V As\n14 2 8\ndirect\n0.514826 0.985744 0.876311 Li\n0.754823 0.245177 0.750000 Li\n0.006373 0.475498 0.877612 Li\n0.014256 0.485174 0.623689 Li\n0.250235 0.748935 0.492978 Li\n0.524502 0.993627 0.622388 Li\n0.475498 0.006373 0.377612 Li\n0.749765 0.251065 0.507022 Li\n0.985744 0.514826 0.376311 Li\n0.251065 0.749765 0.007022 Li\n0.993627 0.524502 0.122388 Li\n0.485174 0.014256 0.123689 Li\n0.245177 0.754823 0.250000 Li\n0.748935 0.250235 0.992978 Li\n0.255795 0.744205 0.750000 V\n0.744205 0.255795 0.250000 V\n0.362284 0.404388 0.923296 As\n0.914782 0.851131 0.693605 As\n0.148869 0.085218 0.806395 As\n0.404388 0.362284 0.423296 As\n0.595612 0.637716 0.576704 As\n0.851131 0.914782 0.193605 As\n0.085218 0.148869 0.306395 As\n0.637716 0.595612 0.076704 As\n",
"nsites": 24,
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"formula_full": "Li14 V2 As8",
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"updated_at": "2021-11-28T01:34:27.709000Z",
"spacegroup": 15
},
{
"id": "mp-1202882",
"created_at": "2022-09-04T14:43:36.611173Z",
"structure_string": "Na2 Yb2 B8 H32\n1.0\n4.489064 -6.109597 0.000000\n4.489064 6.109597 0.000000\n0.000000 0.000000 9.319847\nNa Yb B H\n2 2 8 32\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.363449 0.636551 0.250000 Yb\n0.636551 0.363449 0.750000 Yb\n0.235527 0.764473 0.033390 B\n0.764473 0.235527 0.966610 B\n0.235527 0.764473 0.466610 B\n0.764473 0.235527 0.533390 B\n0.213863 0.289994 0.250000 B\n0.289994 0.213863 0.750000 B\n0.786137 0.710006 0.750000 B\n0.710006 0.786137 0.250000 B\n0.177207 0.822793 0.928452 H\n0.822793 0.177207 0.071548 H\n0.177207 0.822793 0.571548 H\n0.822793 0.177207 0.428452 H\n0.331299 0.668701 0.998774 H\n0.668701 0.331299 0.001226 H\n0.331299 0.668701 0.501226 H\n0.668701 0.331299 0.498774 H\n0.109611 0.678150 0.117862 H\n0.678150 0.109611 0.882138 H\n0.109611 0.678150 0.382138 H\n0.678150 0.109611 0.617862 H\n0.890389 0.321850 0.882138 H\n0.321850 0.890389 0.117862 H\n0.890389 0.321850 0.617862 H\n0.321850 0.890389 0.382138 H\n0.129650 0.126256 0.250000 H\n0.126256 0.129650 0.750000 H\n0.870350 0.873744 0.750000 H\n0.873744 0.870350 0.250000 H\n0.099160 0.380486 0.250000 H\n0.380486 0.099160 0.750000 H\n0.900840 0.619514 0.750000 H\n0.619514 0.900840 0.250000 H\n0.309711 0.340430 0.141814 H\n0.340430 0.309711 0.858186 H\n0.309711 0.340430 0.358186 H\n0.340430 0.309711 0.641814 H\n0.690289 0.659570 0.858186 H\n0.659570 0.690289 0.141814 H\n0.690289 0.659570 0.641814 H\n0.659570 0.690289 0.358186 H\n",
"nsites": 44,
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"elements": [
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"density_atomic": 0.08606875811292683,
"volume": 511.2191806261412,
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"formula_full": "Na2 Yb2 B8 H32",
"formula_reduced": "NaYb(BH4)4",
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"energy": -179.21312232999998,
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"updated_at": "2021-11-28T01:36:18.938000Z",
"spacegroup": 63
},
{
"id": "mp-723352",
"created_at": "2022-09-04T14:45:18.008650Z",
"structure_string": "Li22 S11\n1.0\n36.769204 -1.998126 0.000000\n36.769204 1.998126 0.000000\n36.660621 0.000000 3.459152\nLi S\n22 11\ndirect\n0.674839 0.675902 0.685921 Li\n0.032835 0.041155 0.056273 Li\n0.011887 0.036212 0.019008 Li\n0.379553 0.399850 0.378091 Li\n0.411392 0.413221 0.393806 Li\n0.419256 0.437439 0.441976 Li\n0.751868 0.740360 0.760217 Li\n0.784780 0.796499 0.806316 Li\n0.168982 0.146981 0.160700 Li\n0.117551 0.123816 0.099832 Li\n0.473960 0.467824 0.490505 Li\n0.523241 0.533890 0.511575 Li\n0.850476 0.843344 0.829162 Li\n0.895235 0.872871 0.891289 Li\n0.192026 0.206711 0.214922 Li\n0.244229 0.261980 0.244508 Li\n0.558033 0.571462 0.573553 Li\n0.619732 0.604099 0.618207 Li\n0.920536 0.929536 0.944622 Li\n0.980965 0.988779 0.964359 Li\n0.282083 0.301395 0.303462 Li\n0.667483 0.657574 0.651498 Li\n0.013910 0.991796 0.997885 S\n0.372522 0.362224 0.360419 S\n0.728543 0.732913 0.722413 S\n0.465387 0.457177 0.441708 S\n0.103787 0.089182 0.080019 S\n0.807641 0.819275 0.827775 S\n0.534749 0.558797 0.541671 S\n0.915655 0.916253 0.894330 S\n0.167771 0.189266 0.187873 S\n0.278549 0.267371 0.270242 S\n0.622522 0.646392 0.640051 S\n",
"nsites": 33,
"nelements": 2,
"elements": [
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],
"chemical_system": "Li-S",
"density": 1.6511715701994898,
"density_atomic": 0.06492428853736593,
"volume": 508.2843531047319,
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"formula_full": "Li22 S11",
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"energy": -134.41596168999996,
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"updated_at": "2021-11-28T01:36:59.260000Z",
"spacegroup": 1
},
{
"id": "mp-10973",
"created_at": "2022-09-04T14:47:16.765833Z",
"structure_string": "K8 Ga12 Cu4 Se24\n1.0\n5.605030 5.591690 0.000000\n-5.605030 5.591690 0.000000\n0.000000 2.801500 20.957169\nK Ga Cu Se\n8 12 4 24\ndirect\n0.777329 0.393105 0.419807 K\n0.236157 0.103938 0.580445 K\n0.103938 0.236157 0.080445 K\n0.763843 0.896062 0.419555 K\n0.393105 0.777329 0.919807 K\n0.222671 0.606895 0.580193 K\n0.896062 0.763843 0.919555 K\n0.606895 0.222671 0.080193 K\n0.154568 0.280983 0.879291 Ga\n0.845432 0.719017 0.120709 Ga\n0.719017 0.845432 0.620709 Ga\n0.346104 0.719886 0.119690 Ga\n0.280114 0.653896 0.380310 Ga\n0.653896 0.280114 0.880310 Ga\n0.719886 0.346104 0.619690 Ga\n0.557955 0.442045 0.250000 Ga\n0.442045 0.557955 0.750000 Ga\n0.068317 0.931683 0.250000 Ga\n0.280983 0.154568 0.379291 Ga\n0.931683 0.068317 0.750000 Ga\n0.064508 0.437830 0.249781 Cu\n0.562170 0.935492 0.250219 Cu\n0.935492 0.562170 0.750219 Cu\n0.437830 0.064508 0.749781 Cu\n0.332355 0.966186 0.180650 Se\n0.709726 0.112399 0.550735 Se\n0.112399 0.709726 0.050735 Se\n0.290274 0.887601 0.449265 Se\n0.442339 0.329374 0.680328 Se\n0.670626 0.557661 0.819672 Se\n0.557661 0.670626 0.319672 Se\n0.329374 0.442339 0.180328 Se\n0.385831 0.235983 0.949549 Se\n0.764017 0.614169 0.550451 Se\n0.614169 0.764017 0.050451 Se\n0.235983 0.385831 0.449549 Se\n0.167967 0.035465 0.817604 Se\n0.964535 0.832033 0.682396 Se\n0.832033 0.964535 0.182396 Se\n0.035465 0.167967 0.317604 Se\n0.033814 0.667645 0.319350 Se\n0.667645 0.033814 0.819350 Se\n0.966186 0.332355 0.680650 Se\n0.557329 0.172108 0.317631 Se\n0.827892 0.442671 0.182369 Se\n0.442671 0.827892 0.682369 Se\n0.172108 0.557329 0.817631 Se\n0.887601 0.290274 0.949265 Se\n",
"nsites": 48,
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],
"chemical_system": "Cu-Ga-K-Se",
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"formula_full": "K8 Ga12 Cu4 Se24",
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{
"id": "mp-557540",
"created_at": "2022-09-04T14:39:27.199582Z",
"structure_string": "Rb8 Ag4 Sb4 S16\n1.0\n10.992473 0.000000 0.000000\n0.000000 8.381543 0.000000\n0.000000 8.109465 10.633179\nRb Ag Sb S\n8 4 4 16\ndirect\n0.991999 0.112505 0.262592 Rb\n0.728828 0.629873 0.010595 Rb\n0.771172 0.629873 0.510595 Rb\n0.508001 0.112505 0.762592 Rb\n0.228828 0.370127 0.489405 Rb\n0.271172 0.370127 0.989405 Rb\n0.008001 0.887495 0.737408 Rb\n0.491999 0.887495 0.237408 Rb\n0.032370 0.349497 0.779823 Ag\n0.967630 0.650503 0.220177 Ag\n0.467630 0.349497 0.279823 Ag\n0.532370 0.650503 0.720177 Ag\n0.723978 0.184218 0.459821 Sb\n0.276022 0.815782 0.540179 Sb\n0.776022 0.184218 0.959821 Sb\n0.223978 0.815782 0.040179 Sb\n0.724794 0.859977 0.656564 S\n0.922136 0.320662 0.437691 S\n0.577864 0.320662 0.937691 S\n0.431541 0.610665 0.550963 S\n0.275206 0.140023 0.343436 S\n0.568459 0.389335 0.449037 S\n0.683323 0.167653 0.292404 S\n0.422136 0.679338 0.062309 S\n0.068459 0.610665 0.050963 S\n0.775206 0.859977 0.156564 S\n0.224794 0.140023 0.843436 S\n0.183323 0.832347 0.207596 S\n0.077864 0.679338 0.562309 S\n0.816677 0.167653 0.792404 S\n0.316677 0.832347 0.707596 S\n0.931541 0.389335 0.949037 S\n",
"nsites": 32,
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],
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"density": 3.5853996477524968,
"density_atomic": 0.03266385721229886,
"volume": 979.6760925084837,
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"formula_full": "Rb8 Ag4 Sb4 S16",
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"energy": -130.34460225,
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"spacegroup": 14
},
{
"id": "mp-1212065",
"created_at": "2022-09-04T14:39:08.494174Z",
"structure_string": "K8 H4 Ru4 Cl20\n1.0\n7.362611 0.000000 0.000000\n0.000000 9.313602 0.000000\n0.000000 0.000000 13.766686\nK H Ru Cl\n8 4 4 20\ndirect\n0.851467 0.500402 0.851462 K\n0.148533 0.499598 0.148538 K\n0.351467 0.499598 0.648538 K\n0.148533 0.000402 0.148538 K\n0.648533 0.500402 0.351462 K\n0.851467 0.999598 0.851462 K\n0.648533 0.999598 0.351462 K\n0.351467 0.000402 0.648538 K\n0.944126 0.750000 0.509357 H\n0.055874 0.250000 0.490643 H\n0.444126 0.250000 0.990643 H\n0.555874 0.750000 0.009357 H\n0.814982 0.750000 0.602694 Ru\n0.185018 0.250000 0.397306 Ru\n0.314982 0.250000 0.897306 Ru\n0.685018 0.750000 0.102694 Ru\n0.604346 0.750000 0.752901 Cl\n0.395654 0.250000 0.247099 Cl\n0.104346 0.250000 0.747099 Cl\n0.895654 0.750000 0.252901 Cl\n0.823069 0.504057 0.596931 Cl\n0.176931 0.495943 0.403069 Cl\n0.323069 0.495943 0.903069 Cl\n0.176931 0.004057 0.403069 Cl\n0.676931 0.504057 0.096931 Cl\n0.823069 0.995943 0.596931 Cl\n0.676931 0.995943 0.096931 Cl\n0.323069 0.004057 0.903069 Cl\n0.078495 0.750000 0.703369 Cl\n0.921505 0.250000 0.296631 Cl\n0.578495 0.250000 0.796631 Cl\n0.421505 0.750000 0.203369 Cl\n0.554447 0.750000 0.498977 Cl\n0.445553 0.250000 0.501023 Cl\n0.054447 0.250000 0.001023 Cl\n0.945553 0.750000 0.998977 Cl\n",
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"volume": 944.0150918963345,
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{
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"structure_string": "Cs4 P4 Pd2\n1.0\n3.504486 -7.524565 0.000000\n3.504486 7.524565 0.000000\n0.000000 0.000000 6.311391\nCs P Pd\n4 4 2\ndirect\n0.789287 0.210713 0.250000 Cs\n0.210713 0.789287 0.750000 Cs\n0.416767 0.583233 0.250000 Cs\n0.583233 0.416767 0.750000 Cs\n0.944124 0.744534 0.250000 P\n0.055876 0.255466 0.750000 P\n0.255466 0.055876 0.250000 P\n0.744534 0.944124 0.750000 P\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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],
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"formula_full": "Cs4 P4 Pd2",
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"energy": -40.73393462,
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{
"id": "mp-974463",
"created_at": "2022-09-04T14:40:07.387026Z",
"structure_string": "La1 Ag2 Sn1\n1.0\n0.000000 3.634652 3.634652\n3.634652 0.000000 3.634652\n3.634652 3.634652 0.000000\nLa Ag Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.000000 0.000000 0.000000 Sn\n",
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