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{
"id": "mp-1094615",
"created_at": "2022-09-04T14:40:09.539009Z",
"structure_string": "Mg2 Ga4\n1.0\n1.537325 -2.662724 0.000000\n1.537325 2.662724 0.000000\n0.000000 0.000000 14.598027\nMg Ga\n2 4\ndirect\n0.333333 0.666667 0.907646 Mg\n0.666667 0.333333 0.092354 Mg\n0.666667 0.333333 0.744831 Ga\n0.333333 0.666667 0.585195 Ga\n0.666667 0.333333 0.414805 Ga\n0.333333 0.666667 0.255169 Ga\n",
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"formula_full": "Mg2 Ga4",
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{
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{
"id": "mp-1077379",
"created_at": "2022-09-04T14:40:00.196572Z",
"structure_string": "Nd1 Cd1 Ni4\n1.0\n0.000000 3.563821 3.563821\n3.563821 0.000000 3.563821\n3.563821 3.563821 0.000000\nNd Cd Ni\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Nd\n0.000000 0.000000 0.000000 Cd\n0.626464 0.626464 0.120609 Ni\n0.626464 0.120609 0.626464 Ni\n0.120609 0.626464 0.626464 Ni\n0.626464 0.626464 0.626464 Ni\n",
"nsites": 6,
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],
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"density": 9.014260704645144,
"density_atomic": 0.0662786428282103,
"volume": 90.52689892204927,
"volume_molar": 9.086095464581216,
"formula_full": "Nd1 Cd1 Ni4",
"formula_reduced": "NdCdNi4",
"formula_anonymous": "ABC4",
"energy": -30.50313112,
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"updated_at": "2021-11-28T01:34:43.608000Z",
"spacegroup": 216
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{
"id": "mp-603",
"created_at": "2022-09-04T14:40:04.358592Z",
"structure_string": "Be4 Ag2\n1.0\n0.000000 3.209907 3.209907\n3.209907 0.000000 3.209907\n3.209907 3.209907 0.000000\nBe Ag\n4 2\ndirect\n0.125000 0.125000 0.625000 Be\n0.125000 0.625000 0.125000 Be\n0.125000 0.125000 0.125000 Be\n0.625000 0.125000 0.125000 Be\n0.750000 0.750000 0.750000 Ag\n0.500000 0.500000 0.500000 Ag\n",
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"elements": [
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"density": 6.320796766408729,
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"volume": 66.14657247877813,
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"formula_full": "Be4 Ag2",
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"energy": -20.46520319,
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"updated_at": "2021-11-28T01:34:50.692000Z",
"spacegroup": 227
},
{
"id": "mp-1969",
"created_at": "2022-09-04T14:40:01.781141Z",
"structure_string": "Nb2 Sb4\n1.0\n1.837681 5.177301 0.000000\n-1.837681 5.177301 0.000000\n0.000000 4.211423 7.297270\nNb Sb\n2 4\ndirect\n0.151713 0.151713 0.809638 Nb\n0.848287 0.848287 0.190362 Nb\n0.405006 0.405006 0.888463 Sb\n0.594994 0.594994 0.111537 Sb\n0.850966 0.850966 0.535885 Sb\n0.149034 0.149034 0.464115 Sb\n",
"nsites": 6,
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],
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"density": 8.046466072752281,
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"volume": 138.85577642999536,
"volume_molar": 13.936817183342038,
"formula_full": "Nb2 Sb4",
"formula_reduced": "NbSb2",
"formula_anonymous": "AB2",
"energy": -39.10954613,
"energy_per_atom": -6.518257688333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:46.387000Z",
"spacegroup": 12
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{
"id": "mp-755007",
"created_at": "2022-09-04T14:40:08.729096Z",
"structure_string": "Ce2 O2 F2\n1.0\n6.782853 -1.994644 0.000000\n6.782853 1.994644 0.000000\n6.196286 0.000000 3.404666\nCe O F\n2 2 2\ndirect\n0.240068 0.240068 0.240068 Ce\n0.759932 0.759932 0.759932 Ce\n0.122191 0.122191 0.122191 O\n0.877809 0.877809 0.877809 O\n0.369884 0.369884 0.369884 F\n0.630116 0.630116 0.630116 F\n",
"nsites": 6,
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"elements": [
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"O",
"F"
],
"chemical_system": "Ce-F-O",
"density": 6.312729265203267,
"density_atomic": 0.0651281798463555,
"volume": 92.12602001398866,
"volume_molar": 9.246597669713616,
"formula_full": "Ce2 O2 F2",
"formula_reduced": "CeOF",
"formula_anonymous": "ABC",
"energy": -50.09397800000001,
"energy_per_atom": -8.348996333333334,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.964000Z",
"spacegroup": 166
},
{
"id": "mp-569151",
"created_at": "2022-09-04T14:40:00.602901Z",
"structure_string": "Mn2 Ga2 Pt2\n1.0\n2.175639 -3.768318 0.000000\n2.175639 3.768318 0.000000\n0.000000 0.000000 5.548680\nMn Ga Pt\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n0.666667 0.333333 0.750000 Pt\n0.333333 0.666667 0.250000 Pt\n",
"nsites": 6,
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"elements": [
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"Ga",
"Pt"
],
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"density": 11.671558771947264,
"density_atomic": 0.0659473267248621,
"volume": 90.98170157878445,
"volume_molar": 9.131743558195904,
"formula_full": "Mn2 Ga2 Pt2",
"formula_reduced": "MnGaPt",
"formula_anonymous": "ABC",
"energy": -39.2474498,
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"updated_at": "2021-11-28T01:34:47.822000Z",
"spacegroup": 194
},
{
"id": "mp-20086",
"created_at": "2022-09-04T14:40:05.038900Z",
"structure_string": "Mn2 Sn4\n1.0\n-3.311199 3.311199 2.711264\n3.311199 -3.311199 2.711264\n3.311199 3.311199 -2.711264\nMn Sn\n2 4\ndirect\n0.750000 0.750000 0.000000 Mn\n0.250000 0.250000 0.000000 Mn\n0.663738 0.163738 0.827476 Sn\n0.336262 0.836262 0.172524 Sn\n0.836262 0.663738 0.500000 Sn\n0.163738 0.336262 0.500000 Sn\n",
"nsites": 6,
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"density": 8.165669136955971,
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"volume": 118.9056149630566,
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"formula_full": "Mn2 Sn4",
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"updated_at": "2021-11-28T01:34:45.786000Z",
"spacegroup": 140
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{
"id": "mp-1179092",
"created_at": "2022-09-04T14:40:02.754980Z",
"structure_string": "Ti2 Si4\n1.0\n3.606549 3.896064 0.000000\n0.000000 3.896064 3.537396\n3.606549 0.000000 3.537396\nTi Si\n2 4\ndirect\n0.875000 0.875000 0.875000 Ti\n0.125000 0.125000 0.125000 Ti\n0.208565 0.208565 0.541435 Si\n0.541435 0.541435 0.208565 Si\n0.791435 0.791435 0.458565 Si\n0.458565 0.458565 0.791435 Si\n",
"nsites": 6,
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"density": 3.4756776602367774,
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"volume": 99.41034831127678,
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"formula_full": "Ti2 Si4",
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"updated_at": "2021-11-28T01:34:45.714000Z",
"spacegroup": 141
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{
"id": "mp-1094205",
"created_at": "2022-09-04T14:40:06.521369Z",
"structure_string": "Mg5 Sn1\n1.0\n1.682310 -8.074484 0.000000\n1.682310 8.074484 0.000000\n0.000000 0.000000 5.054799\nMg Sn\n5 1\ndirect\n0.000541 0.999459 0.000000 Mg\n0.333035 0.666965 0.000000 Mg\n0.665663 0.334337 0.000000 Mg\n0.110862 0.889138 0.500000 Mg\n0.445889 0.554111 0.500000 Mg\n0.777342 0.222658 0.500000 Sn\n",
"nsites": 6,
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"formula_full": "Mg5 Sn1",
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"updated_at": "2021-11-28T01:34:47.241000Z",
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{
"id": "mp-27323",
"created_at": "2022-09-04T14:40:06.780609Z",
"structure_string": "Ba1 Mn2 O3\n1.0\n-1.834046 2.193436 5.586107\n1.834046 -2.193436 5.586107\n1.834046 2.193436 -5.586107\nBa Mn O\n1 2 3\ndirect\n0.500000 0.000000 0.500000 Ba\n0.811350 0.311350 0.500000 Mn\n0.188650 0.688650 0.500000 Mn\n0.000000 0.500000 0.500000 O\n0.294304 0.294304 0.000000 O\n0.705696 0.705696 0.000000 O\n",
"nsites": 6,
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"formula_full": "Ba1 Mn2 O3",
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"formula_anonymous": "AB2C3",
"energy": -48.69109567,
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"updated_at": "2021-11-28T01:34:46.370000Z",
"spacegroup": 71
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{
"id": "mp-1215173",
"created_at": "2022-09-04T14:40:09.805118Z",
"structure_string": "Zr1 U1 O4\n1.0\n6.171122 -1.876900 0.000000\n6.171122 1.876900 0.000000\n5.600277 0.000000 3.200375\nZr U O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 U\n0.621591 0.621591 0.621591 O\n0.128702 0.128702 0.128702 O\n0.871298 0.871298 0.871298 O\n0.378409 0.378409 0.378409 O\n",
"nsites": 6,
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"volume": 74.13719177768137,
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"formula_full": "Zr1 U1 O4",
"formula_reduced": "ZrUO4",
"formula_anonymous": "ABC4",
"energy": -61.79536377,
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"updated_at": "2021-11-28T01:34:47.116000Z",
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}
]
}