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{
"id": "mp-1097623",
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"structure_string": "Ca2 Pd1 Rh1\n1.0\n-5.069669 5.964680 8.814820\n5.069669 -5.964680 8.814820\n5.069669 5.964680 -8.814820\nCa Pd Rh\n2 1 1\ndirect\n0.000000 0.242174 0.242174 Ca\n0.000000 0.757826 0.757826 Ca\n0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Rh\n",
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{
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},
{
"id": "mp-542816",
"created_at": "2022-09-04T14:46:10.545890Z",
"structure_string": "Zr10 Si2 Sb6\n1.0\n4.341082 -7.518974 0.000000\n4.341082 7.518974 0.000000\n0.000000 0.000000 5.836872\nZr Si Sb\n10 2 6\ndirect\n0.260369 0.000000 0.250000 Zr\n0.260369 0.260369 0.750000 Zr\n0.000000 0.739631 0.750000 Zr\n0.000000 0.260369 0.250000 Zr\n0.739631 0.739631 0.250000 Zr\n0.739631 0.000000 0.750000 Zr\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.500000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.604910 0.000000 0.250000 Sb\n0.604910 0.604910 0.750000 Sb\n0.000000 0.395090 0.750000 Sb\n0.000000 0.604910 0.250000 Sb\n0.395090 0.395090 0.250000 Sb\n0.395090 0.000000 0.750000 Sb\n",
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"formula_full": "Zr10 Si2 Sb6",
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{
"id": "mp-1187134",
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"structure_string": "Sr2 Ca1 Eu1\n1.0\n0.000000 4.585165 4.585165\n4.585165 0.000000 4.585165\n4.585165 4.585165 0.000000\nSr Ca Eu\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Eu\n",
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"formula_full": "Sr2 Ca1 Eu1",
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{
"id": "mp-1002573",
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"structure_string": "Mn2 H2 O4\n1.0\n-2.862436 -0.001948 -1.511071\n-1.438156 -4.814140 1.558095\n-0.677505 2.382442 4.089697\nMn H O\n2 2 4\ndirect\n0.563877 0.488525 0.018056 Mn\n0.063875 0.988524 0.018053 Mn\n0.321445 0.741545 0.551453 H\n0.821446 0.241544 0.551453 H\n0.431047 0.777924 0.783240 O\n0.931047 0.277925 0.783240 O\n0.682147 0.195294 0.232040 O\n0.182147 0.695293 0.232039 O\n",
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"formula_full": "Mn2 H2 O4",
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"spacegroup": 8
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{
"id": "mp-1111012",
"created_at": "2022-09-04T14:46:10.537749Z",
"structure_string": "K1 Na2 Ir1 F6\n1.0\n0.000000 4.469960 4.469960\n4.469960 0.000000 4.469960\n4.469960 4.469960 0.000000\nK Na Ir F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ir\n0.773618 0.226382 0.226382 F\n0.226382 0.226382 0.773618 F\n0.226382 0.773618 0.773618 F\n0.226382 0.773618 0.226382 F\n0.773618 0.226382 0.773618 F\n0.773618 0.773618 0.226382 F\n",
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"volume": 178.62445062691194,
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"formula_full": "K1 Na2 Ir1 F6",
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{
"id": "mp-569983",
"created_at": "2022-09-04T14:46:10.546575Z",
"structure_string": "Ni8 Pd4 Se8\n1.0\n-5.299085 5.299085 2.824981\n5.299085 -5.299085 2.824981\n5.299085 5.299085 -2.824981\nNi Pd Se\n8 4 8\ndirect\n0.904283 0.095717 0.500000 Ni\n0.595717 0.095717 0.191433 Ni\n0.404283 0.904283 0.808567 Ni\n0.095717 0.904283 0.500000 Ni\n0.095717 0.595717 0.191433 Ni\n0.904283 0.404283 0.808567 Ni\n0.595717 0.404283 0.500000 Ni\n0.404283 0.595717 0.500000 Ni\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.255000 0.755000 Se\n0.500000 0.745000 0.245000 Se\n0.168895 0.831105 0.000000 Se\n0.831105 0.168895 0.000000 Se\n0.745000 0.500000 0.245000 Se\n0.831105 0.831105 0.662210 Se\n0.168895 0.168895 0.337790 Se\n0.255000 0.500000 0.755000 Se\n",
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"formula_full": "Ni8 Pd4 Se8",
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"spacegroup": 139
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{
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"structure_string": "Nd2 Al3 Ga1\n1.0\n3.851053 0.000000 0.000000\n0.000000 4.511839 0.000000\n0.000000 0.000000 7.841668\nNd Al Ga\n2 3 1\ndirect\n0.000000 0.500000 0.002103 Nd\n0.000000 0.000000 0.497970 Nd\n0.500000 0.000000 0.832849 Al\n0.500000 0.000000 0.167925 Al\n0.500000 0.500000 0.664363 Al\n0.500000 0.500000 0.334790 Ga\n",
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{
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"structure_string": "Pr12 Ga8 Ni8\n1.0\n5.809571 0.000000 0.000000\n0.000000 8.312716 0.000000\n0.000000 0.000000 12.825664\nPr Ga Ni\n12 8 8\ndirect\n0.147119 0.894423 0.598544 Pr\n0.852881 0.105577 0.098544 Pr\n0.147119 0.605577 0.401456 Pr\n0.852881 0.394423 0.901456 Pr\n0.852881 0.105577 0.401456 Pr\n0.147119 0.894423 0.901456 Pr\n0.852881 0.394423 0.598544 Pr\n0.147119 0.605577 0.098544 Pr\n0.354021 0.245437 0.750000 Pr\n0.645979 0.754563 0.250000 Pr\n0.354021 0.254563 0.250000 Pr\n0.645979 0.745437 0.750000 Pr\n0.842380 0.100284 0.750000 Ga\n0.157620 0.899716 0.250000 Ga\n0.842380 0.399716 0.250000 Ga\n0.157620 0.600284 0.750000 Ga\n0.364407 0.250000 0.500000 Ga\n0.635593 0.750000 0.000000 Ga\n0.635593 0.750000 0.500000 Ga\n0.364407 0.250000 0.000000 Ga\n0.618316 0.030770 0.588206 Ni\n0.381684 0.969230 0.088206 Ni\n0.618316 0.469230 0.411794 Ni\n0.381684 0.530770 0.911794 Ni\n0.381684 0.969230 0.411794 Ni\n0.618316 0.030770 0.911794 Ni\n0.381684 0.530770 0.588206 Ni\n0.618316 0.469230 0.088206 Ni\n",
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{
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{
"id": "mp-29094",
"created_at": "2022-09-04T14:46:10.652598Z",
"structure_string": "Nd18 P6 O42\n1.0\n6.680015 6.555578 0.000000\n-6.680015 6.555578 0.000000\n0.000000 3.916840 11.765134\nNd P O\n18 6 42\ndirect\n0.832227 0.522668 0.271421 Nd\n0.522668 0.832227 0.271421 Nd\n0.820319 0.165990 0.811478 Nd\n0.165990 0.820319 0.811478 Nd\n0.809541 0.190459 0.500000 Nd\n0.190460 0.809540 0.500000 Nd\n0.476185 0.161738 0.387646 Nd\n0.161738 0.476185 0.387646 Nd\n0.523815 0.838262 0.612354 Nd\n0.838262 0.523815 0.612354 Nd\n0.477220 0.823226 0.945690 Nd\n0.823226 0.477220 0.945690 Nd\n0.522780 0.176774 0.054310 Nd\n0.176774 0.522780 0.054310 Nd\n0.834010 0.179681 0.188522 Nd\n0.179681 0.834010 0.188522 Nd\n0.477332 0.167773 0.728579 Nd\n0.167773 0.477332 0.728579 Nd\n0.163605 0.163605 0.611533 P\n0.836395 0.836395 0.388467 P\n0.831967 0.831967 0.766338 P\n0.503714 0.503714 0.180330 P\n0.168033 0.168033 0.233662 P\n0.496286 0.496286 0.819670 P\n0.796881 0.796881 0.281384 O\n0.611414 0.611414 0.210927 O\n0.927368 0.927368 0.819062 O\n0.743427 0.936224 0.694287 O\n0.936224 0.743427 0.694287 O\n0.808088 0.998960 0.387468 O\n0.998960 0.808088 0.387468 O\n0.266716 0.266716 0.505371 O\n0.191912 0.001040 0.612532 O\n0.001040 0.191912 0.612532 O\n0.256573 0.063776 0.305713 O\n0.063776 0.256573 0.305713 O\n0.715829 0.286526 0.336253 O\n0.286526 0.715829 0.336253 O\n0.406638 0.406638 0.291492 O\n0.284171 0.713474 0.663747 O\n0.713474 0.284171 0.663747 O\n0.593362 0.593362 0.708509 O\n0.733284 0.733284 0.494629 O\n0.441955 0.895220 0.444085 O\n0.895220 0.441955 0.444085 O\n0.426307 0.920345 0.111101 O\n0.920345 0.426307 0.111101 O\n0.725987 0.725987 0.871125 O\n0.104780 0.558045 0.555915 O\n0.558045 0.104780 0.555915 O\n0.916964 0.405154 0.777372 O\n0.405154 0.916964 0.777372 O\n0.079655 0.573693 0.888899 O\n0.573693 0.079655 0.888899 O\n0.388586 0.388586 0.789073 O\n0.203119 0.203119 0.718616 O\n0.072632 0.072632 0.180938 O\n0.083036 0.594846 0.222628 O\n0.594846 0.083036 0.222628 O\n0.213788 0.786212 0.000000 O\n0.786212 0.213788 0.000000 O\n0.274013 0.274013 0.128875 O\n0.400065 0.591878 0.888202 O\n0.591878 0.400065 0.888202 O\n0.408122 0.599935 0.111798 O\n0.599935 0.408122 0.111798 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Nd",
"P",
"O"
],
"chemical_system": "Nd-O-P",
"density": 5.5664450847891995,
"density_atomic": 0.06405140123260959,
"volume": 1030.422422146767,
"volume_molar": 9.402043740042384,
"formula_full": "Nd18 P6 O42",
"formula_reduced": "Nd3PO7",
"formula_anonymous": "AB3C7",
"energy": -565.7070501400001,
"energy_per_atom": -8.571318941515154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -536.85305014,
"band_gap": 4.2328,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.801000Z",
"spacegroup": 12
},
{
"id": "mp-1105721",
"created_at": "2022-09-04T14:46:10.664267Z",
"structure_string": "Na1 Cr2 In1 H4 O10\n1.0\n0.000000 -5.736732 0.000000\n-5.180229 2.868366 2.154372\n0.013146 0.000000 -7.434236\nNa Cr In H O\n1 2 1 4 10\ndirect\n0.000000 0.000000 0.500000 Na\n0.611699 0.223399 0.315661 Cr\n0.388301 0.776601 0.684339 Cr\n0.000000 0.000000 0.000000 In\n0.272228 0.544455 0.202350 H\n0.727772 0.455545 0.797650 H\n0.243032 0.486063 0.964818 H\n0.756968 0.513937 0.035182 H\n0.206338 0.412675 0.066436 O\n0.793662 0.587325 0.933564 O\n0.742332 0.484665 0.267324 O\n0.257668 0.515335 0.732676 O\n0.651053 0.302106 0.550977 O\n0.348947 0.697894 0.449023 O\n0.767476 0.045458 0.223251 O\n0.277982 0.045458 0.223251 O\n0.232524 0.954542 0.776749 O\n0.722018 0.954542 0.776749 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
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"Cr",
"In",
"H",
"O"
],
"chemical_system": "Cr-H-In-Na-O",
"density": 3.0525185564018584,
"density_atomic": 0.08153463710798949,
"volume": 220.76507161195423,
"volume_molar": 7.385990756325936,
"formula_full": "Na1 Cr2 In1 H4 O10",
"formula_reduced": "NaCr2In(H2O5)2",
"formula_anonymous": "ABC2D4E10",
"energy": -115.78638646,
"energy_per_atom": -6.432577025555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.91838646,
"band_gap": 2.6551,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.742000Z",
"spacegroup": 12
}
]
}