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{
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"results": [
{
"id": "mp-1077034",
"created_at": "2022-09-04T14:44:12.864345Z",
"structure_string": "Nd2 Mg2 Sn2\n1.0\n-2.258361 2.258361 8.112401\n2.258361 -2.258361 8.112401\n2.258361 2.258361 -8.112401\nNd Mg Sn\n2 2 2\ndirect\n0.664355 0.664355 0.000000 Nd\n0.335645 0.335645 0.000000 Nd\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.866879 0.866879 0.000000 Sn\n0.133121 0.133121 0.000000 Sn\n",
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"spacegroup": 139
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{
"id": "mp-1360527",
"created_at": "2022-09-04T14:41:03.923503Z",
"structure_string": "Li5 Mn3 Cu2 P6 O24\n1.0\n8.227944 0.000000 0.000000\n-3.789926 7.490888 0.000000\n-0.640461 -4.644085 7.500844\nLi Mn Cu P O\n5 3 2 6 24\ndirect\n0.100139 0.352476 0.131081 Li\n0.952428 0.669435 0.858282 Li\n0.161062 0.844954 0.163351 Li\n0.463987 0.198883 0.674380 Li\n0.332171 0.851266 0.822089 Li\n0.693625 0.134701 0.161068 Mn\n0.292187 0.357154 0.353469 Mn\n0.699133 0.649588 0.661295 Mn\n0.000017 0.999768 0.983590 Cu\n0.004981 0.501755 0.502747 Cu\n0.786721 0.064388 0.464358 P\n0.198690 0.453994 0.749424 P\n0.522882 0.759303 0.044429 P\n0.203000 0.947840 0.540312 P\n0.464400 0.254026 0.970484 P\n0.800010 0.536018 0.249527 P\n0.559569 0.450776 0.345412 O\n0.167005 0.099210 0.479092 O\n0.050700 0.262487 0.916861 O\n0.343907 0.323174 0.100768 O\n0.166326 0.604740 0.811622 O\n0.143514 0.424131 0.601764 O\n0.700293 0.926379 0.062518 O\n0.358427 0.598764 0.234878 O\n0.399911 0.965995 0.391560 O\n0.989413 0.269575 0.413669 O\n0.192226 0.953756 0.717676 O\n0.594149 0.204211 0.024278 O\n0.387991 0.816544 0.009797 O\n0.819065 0.071748 0.274801 O\n0.005256 0.737404 0.592224 O\n0.593761 0.055982 0.602951 O\n0.638499 0.401758 0.773543 O\n0.295836 0.081451 0.953225 O\n0.880904 0.583358 0.381429 O\n0.850219 0.391984 0.180210 O\n0.647107 0.702651 0.900322 O\n0.934806 0.726831 0.089674 O\n0.798724 0.893026 0.515836 O\n0.429959 0.501514 0.673001 O\n",
"nsites": 40,
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"elements": [
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"P",
"O"
],
"chemical_system": "Cu-Li-Mn-O-P",
"density": 3.2198469182639604,
"density_atomic": 0.08652173648667855,
"volume": 462.3115719153263,
"volume_molar": 6.960263402627395,
"formula_full": "Li5 Mn3 Cu2 P6 O24",
"formula_reduced": "Li5Mn3Cu2(PO4)6",
"formula_anonymous": "A2B3C5D6E24",
"energy": -162.45985224999998,
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"updated_at": "2021-11-28T01:34:59.634000Z",
"spacegroup": 1
},
{
"id": "mp-1229185",
"created_at": "2022-09-04T14:43:10.376417Z",
"structure_string": "Ag3 As1 F12\n1.0\n5.444398 -0.066640 0.087640\n-0.072953 5.760710 -0.642510\n0.081030 0.332108 8.184341\nAg As F\n3 1 12\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 As\n0.947542 0.990236 0.747382 F\n0.179088 0.336973 0.544413 F\n0.243826 0.634763 0.919219 F\n0.345092 0.492585 0.191732 F\n0.370442 0.221567 0.937344 F\n0.340292 0.805060 0.524770 F\n0.659708 0.194940 0.475230 F\n0.629558 0.778433 0.062656 F\n0.654908 0.507415 0.808268 F\n0.756174 0.365237 0.080781 F\n0.820912 0.663027 0.455587 F\n0.052458 0.009764 0.252618 F\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ag-As-F",
"density": 4.035877863536669,
"density_atomic": 0.062070171546305924,
"volume": 257.7727691321683,
"volume_molar": 9.70214937380563,
"formula_full": "Ag3 As1 F12",
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"formula_anonymous": "AB3C12",
"energy": -64.98534098,
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"updated_at": "2021-11-28T01:36:04.917000Z",
"spacegroup": 2
},
{
"id": "mp-1195862",
"created_at": "2022-09-04T14:43:52.905890Z",
"structure_string": "Cu30 Sn10\n1.0\n2.819555 -23.902209 0.000000\n2.819555 23.902209 0.000000\n0.000000 0.000000 4.332933\nCu Sn\n30 10\ndirect\n0.930396 0.069604 0.250000 Cu\n0.069604 0.930396 0.750000 Cu\n0.829701 0.170299 0.250000 Cu\n0.170299 0.829701 0.750000 Cu\n0.729478 0.270522 0.250000 Cu\n0.270522 0.729478 0.750000 Cu\n0.629198 0.370802 0.250000 Cu\n0.370802 0.629198 0.750000 Cu\n0.530182 0.469818 0.250000 Cu\n0.469818 0.530182 0.750000 Cu\n0.722189 0.753364 0.250000 Cu\n0.753364 0.722189 0.750000 Cu\n0.277811 0.246636 0.750000 Cu\n0.246636 0.277811 0.250000 Cu\n0.633438 0.864238 0.250000 Cu\n0.864238 0.633438 0.750000 Cu\n0.366562 0.135762 0.750000 Cu\n0.135762 0.366562 0.250000 Cu\n0.531261 0.962074 0.250000 Cu\n0.962074 0.531261 0.750000 Cu\n0.468739 0.037926 0.750000 Cu\n0.037926 0.468739 0.250000 Cu\n0.430606 0.061580 0.250000 Cu\n0.061580 0.430606 0.750000 Cu\n0.569394 0.938420 0.750000 Cu\n0.938420 0.569394 0.250000 Cu\n0.328077 0.159374 0.250000 Cu\n0.159374 0.328077 0.750000 Cu\n0.671923 0.840626 0.750000 Cu\n0.840626 0.671923 0.250000 Cu\n0.034134 0.965866 0.250000 Sn\n0.965866 0.034134 0.750000 Sn\n0.134539 0.865461 0.250000 Sn\n0.865461 0.134539 0.750000 Sn\n0.234522 0.765478 0.250000 Sn\n0.765478 0.234522 0.750000 Sn\n0.334530 0.665470 0.250000 Sn\n0.665470 0.334530 0.750000 Sn\n0.433808 0.566192 0.250000 Sn\n0.566192 0.433808 0.750000 Sn\n",
"nsites": 40,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cu-Sn",
"density": 8.795607290782264,
"density_atomic": 0.0684903541552915,
"volume": 584.0238453039103,
"volume_molar": 8.792684509041532,
"formula_full": "Cu30 Sn10",
"formula_reduced": "Cu3Sn",
"formula_anonymous": "AB3",
"energy": -162.46387348,
"energy_per_atom": -4.061596837,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:21.466000Z",
"spacegroup": 63
},
{
"id": "mp-540609",
"created_at": "2022-09-04T14:46:06.692649Z",
"structure_string": "Cs2 Mn2 I6\n1.0\n4.179364 -7.238870 0.000000\n4.179364 7.238870 0.000000\n0.000000 0.000000 7.012802\nCs Mn I\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.160980 0.321959 0.250000 I\n0.839020 0.160980 0.750000 I\n0.321959 0.160980 0.750000 I\n0.678041 0.839020 0.250000 I\n0.160980 0.839020 0.250000 I\n0.839020 0.678041 0.750000 I\n",
"nsites": 10,
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"elements": [
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"Mn",
"I"
],
"chemical_system": "Cs-I-Mn",
"density": 4.449902395059776,
"density_atomic": 0.023566628314028396,
"volume": 424.3288376575849,
"volume_molar": 25.553679889011647,
"formula_full": "Cs2 Mn2 I6",
"formula_reduced": "CsMnI3",
"formula_anonymous": "ABC3",
"energy": -40.61614498,
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"updated_at": "2021-11-28T01:37:21.730000Z",
"spacegroup": 194
},
{
"id": "mp-3525",
"created_at": "2022-09-04T14:39:49.111789Z",
"structure_string": "Sb2 Te2 Se1\n1.0\n10.471274 -2.120442 0.000000\n10.471274 2.120442 0.000000\n10.041882 0.000000 3.647526\nSb Te Se\n2 2 1\ndirect\n0.890910 0.890910 0.890910 Sb\n0.109090 0.109090 0.109090 Sb\n0.719770 0.719770 0.719770 Te\n0.280230 0.280230 0.280230 Te\n0.500000 0.500000 0.500000 Se\n",
"nsites": 5,
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"elements": [
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"Te",
"Se"
],
"chemical_system": "Sb-Se-Te",
"density": 5.922186989628313,
"density_atomic": 0.030868511694110198,
"volume": 161.97735898469037,
"volume_molar": 19.509009114777122,
"formula_full": "Sb2 Te2 Se1",
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"formula_anonymous": "AB2C2",
"energy": -20.30857065,
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"updated_at": "2021-11-28T01:34:29.790000Z",
"spacegroup": 166
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{
"id": "mp-23021",
"created_at": "2022-09-04T14:48:18.209477Z",
"structure_string": "K2 Re1 Br6\n1.0\n0.000000 5.343064 5.343064\n5.343064 0.000000 5.343064\n5.343064 5.343064 0.000000\nK Re Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Re\n0.237380 0.762620 0.237380 Br\n0.237380 0.762620 0.762620 Br\n0.762620 0.762620 0.237380 Br\n0.762620 0.237380 0.237380 Br\n0.237380 0.237380 0.762620 Br\n0.762620 0.237380 0.762620 Br\n",
"nsites": 9,
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"elements": [
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"Re",
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],
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"formula_full": "K2 Re1 Br6",
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"updated_at": "2021-11-28T01:38:54.965000Z",
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{
"id": "mp-1022721",
"created_at": "2022-09-04T14:40:15.146187Z",
"structure_string": "Al1 Cu1\n1.0\n2.997509 0.000000 0.000000\n0.000000 2.997509 0.000000\n0.000000 0.000000 2.997509\nAl Cu\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Cu\n",
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"volume": 26.932798830272144,
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"formula_full": "Al1 Cu1",
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{
"id": "mp-22882",
"created_at": "2022-09-04T14:40:54.691875Z",
"structure_string": "Yb2 Br4\n1.0\n4.356329 0.000000 0.000000\n0.000000 6.714939 0.000000\n0.000000 0.000000 6.889978\nYb Br\n2 4\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.500000 0.783236 0.179199 Br\n0.500000 0.216764 0.820801 Br\n0.000000 0.283236 0.320801 Br\n0.000000 0.716764 0.679199 Br\n",
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"density": 5.48459377789551,
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"formula_full": "Yb2 Br4",
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"formula_anonymous": "AB2",
"energy": -24.370655060000004,
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"updated_at": "2021-11-28T01:35:02.760000Z",
"spacegroup": 58
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{
"id": "mp-1096788",
"created_at": "2022-09-04T14:40:37.496794Z",
"structure_string": "Zn3 Ga2 S6\n1.0\n1.890091 -3.273733 0.000000\n1.890091 3.273733 0.000000\n0.000000 0.000000 18.350399\nZn Ga S\n3 2 6\ndirect\n0.333333 0.666667 0.775792 Zn\n0.000000 0.000000 0.377492 Zn\n0.333333 0.666667 0.203089 Zn\n0.000000 0.000000 0.951570 Ga\n0.666667 0.333333 0.578931 Ga\n0.333333 0.666667 0.997999 S\n0.000000 0.000000 0.824713 S\n0.333333 0.666667 0.652778 S\n0.000000 0.000000 0.513265 S\n0.333333 0.666667 0.338331 S\n0.000000 0.000000 0.161643 S\n",
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"volume": 227.09181311241727,
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"formula_full": "Zn3 Ga2 S6",
"formula_reduced": "Zn3(GaS3)2",
"formula_anonymous": "A2B3C6",
"energy": -44.68158845,
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{
"id": "mp-560328",
"created_at": "2022-09-04T14:39:35.168249Z",
"structure_string": "Ag30 P8 S32 Cl6\n1.0\n-7.532586 7.532586 7.532586\n7.532586 -7.532586 7.532586\n7.532586 7.532586 -7.532586\nAg P S Cl\n30 8 32 6\ndirect\n0.781653 0.587974 0.627019 Ag\n0.125000 0.750000 0.875000 Ag\n0.154634 0.872981 0.460955 Ag\n0.693680 0.039045 0.912026 Ag\n0.193680 0.412026 0.539045 Ag\n0.960955 0.372981 0.654634 Ag\n0.460955 0.154634 0.872981 Ag\n0.087974 0.281653 0.127019 Ag\n0.912026 0.693680 0.039045 Ag\n0.806320 0.718347 0.345366 Ag\n0.539045 0.193680 0.412026 Ag\n0.750000 0.875000 0.125000 Ag\n0.587974 0.627019 0.781653 Ag\n0.218347 0.306320 0.845366 Ag\n0.039045 0.912026 0.693680 Ag\n0.127019 0.087974 0.281653 Ag\n0.654634 0.960955 0.372981 Ag\n0.372981 0.654634 0.960955 Ag\n0.875000 0.125000 0.750000 Ag\n0.375000 0.250000 0.625000 Ag\n0.845366 0.218347 0.306320 Ag\n0.345366 0.806320 0.718347 Ag\n0.872981 0.460955 0.154634 Ag\n0.281653 0.127019 0.087974 Ag\n0.627019 0.781653 0.587974 Ag\n0.718347 0.345366 0.806320 Ag\n0.625000 0.375000 0.250000 Ag\n0.412026 0.539045 0.193680 Ag\n0.306320 0.845366 0.218347 Ag\n0.250000 0.625000 0.375000 Ag\n0.399730 0.399730 0.399730 P\n0.500000 0.000000 0.100270 P\n0.600270 0.500000 0.000000 P\n0.100270 0.500000 0.000000 P\n0.000000 0.600270 0.500000 P\n0.000000 0.100270 0.500000 P\n0.899730 0.899730 0.899730 P\n0.500000 0.000000 0.600270 P\n0.322099 0.947578 0.081707 S\n0.081707 0.322099 0.947578 S\n0.500000 0.000000 0.443038 S\n0.677901 0.125479 0.759609 S\n0.374521 0.052422 0.634129 S\n0.500000 0.000000 0.943038 S\n0.056962 0.056962 0.056962 S\n0.625479 0.177901 0.259609 S\n0.943038 0.500000 0.000000 S\n0.418293 0.365871 0.240391 S\n0.552422 0.874521 0.134129 S\n0.447578 0.822099 0.581707 S\n0.000000 0.943038 0.500000 S\n0.759609 0.677901 0.125479 S\n0.365871 0.240391 0.418293 S\n0.822099 0.581707 0.447578 S\n0.947578 0.081707 0.322099 S\n0.865871 0.918293 0.740391 S\n0.918293 0.740391 0.865871 S\n0.125479 0.759609 0.677901 S\n0.000000 0.443038 0.500000 S\n0.443038 0.500000 0.000000 S\n0.634129 0.374521 0.052422 S\n0.581707 0.447578 0.822099 S\n0.240391 0.418293 0.365871 S\n0.556962 0.556962 0.556962 S\n0.259609 0.625479 0.177901 S\n0.052422 0.634129 0.374521 S\n0.177901 0.259609 0.625479 S\n0.874521 0.134129 0.552422 S\n0.740391 0.865871 0.918293 S\n0.134129 0.552422 0.874521 S\n0.125000 0.875000 0.250000 Cl\n0.625000 0.750000 0.375000 Cl\n0.750000 0.375000 0.625000 Cl\n0.250000 0.125000 0.875000 Cl\n0.375000 0.625000 0.750000 Cl\n0.875000 0.250000 0.125000 Cl\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Ag-Cl-P-S",
"density": 4.58713063268096,
"density_atomic": 0.04445507064472103,
"volume": 1709.5912546710772,
"volume_molar": 13.546577865387151,
"formula_full": "Ag30 P8 S32 Cl6",
"formula_reduced": "Ag15P4S16Cl3",
"formula_anonymous": "A3B4C15D16",
"energy": -308.72831051,
"energy_per_atom": -4.062214611973684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.94831051,
"band_gap": 1.2258,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0937693,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.287000Z",
"spacegroup": 220
},
{
"id": "mp-988939",
"created_at": "2022-09-04T14:46:15.073203Z",
"structure_string": "Al1 As1\n1.0\n2.723964 0.000000 0.000000\n0.000000 2.723964 0.000000\n0.000000 0.000000 5.348365\nAl As\n1 1\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 As\n",
"nsites": 2,
"nelements": 2,
"elements": [
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],
"chemical_system": "Al-As",
"density": 4.263957747543094,
"density_atomic": 0.05039717934511366,
"volume": 39.68476065504077,
"volume_molar": 11.949360734578265,
"formula_full": "Al1 As1",
"formula_reduced": "AlAs",
"formula_anonymous": "AB",
"energy": -8.12443707,
"energy_per_atom": -4.062218535,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -8.12443707,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0015721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.739000Z",
"spacegroup": 123
}
]
}