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{
"id": "mp-973976",
"created_at": "2022-09-04T14:46:01.952100Z",
"structure_string": "Lu2 Br2\n1.0\n1.803437 -3.123645 0.000000\n1.803437 3.123645 0.000000\n0.000000 0.000000 9.871749\nLu Br\n2 2\ndirect\n0.666667 0.333333 0.830990 Lu\n0.333333 0.666667 0.330990 Lu\n0.666667 0.333333 0.544011 Br\n0.333333 0.666667 0.044011 Br\n",
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{
"id": "mp-1184821",
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"elements": [
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"spacegroup": 225
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{
"id": "mp-1097505",
"created_at": "2022-09-04T14:46:04.142032Z",
"structure_string": "In1 Sn1 Hg2\n1.0\n-5.896173 6.055785 8.623827\n5.896173 -6.055785 8.623827\n5.896173 6.055785 -8.623827\nIn Sn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Sn\n0.000000 0.255789 0.255789 Hg\n0.000000 0.744211 0.744211 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
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"chemical_system": "Hg-In-Sn",
"density": 0.8557016652312814,
"density_atomic": 0.003247575816514048,
"volume": 1231.6879500271698,
"volume_molar": 185.43495518648655,
"formula_full": "In1 Sn1 Hg2",
"formula_reduced": "InSnHg2",
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"energy_uncorrected": -3.89985467,
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"updated_at": "2021-11-28T01:37:17.159000Z",
"spacegroup": 71
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{
"id": "mp-581707",
"created_at": "2022-09-04T14:46:09.701918Z",
"structure_string": "Zr1 In1 Au2\n1.0\n0.000000 3.419058 3.419058\n3.419058 0.000000 3.419058\n3.419058 3.419058 0.000000\nZr In Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Au-In-Zr",
"density": 12.463297211709419,
"density_atomic": 0.05003922690447703,
"volume": 79.9372861542375,
"volume_molar": 12.034839729830432,
"formula_full": "Zr1 In1 Au2",
"formula_reduced": "ZrInAu2",
"formula_anonymous": "ABC2",
"energy": -19.64333632,
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"band_gap": 0.0,
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"total_magnetization": 3.06e-05,
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"updated_at": "2021-11-28T01:37:21.561000Z",
"spacegroup": 225
},
{
"id": "mp-982195",
"created_at": "2022-09-04T14:46:09.732814Z",
"structure_string": "K1 Nd3\n1.0\n-2.666110 2.666110 5.509685\n2.666110 -2.666110 5.509685\n2.666110 2.666110 -5.509685\nK Nd\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Nd\n0.250000 0.750000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n",
"nsites": 4,
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"elements": [
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"chemical_system": "K-Nd",
"density": 5.001341531681658,
"density_atomic": 0.025533897006177385,
"volume": 156.6545051478936,
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"formula_full": "K1 Nd3",
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"updated_at": "2021-11-28T01:37:18.375000Z",
"spacegroup": 139
},
{
"id": "mp-980948",
"created_at": "2022-09-04T14:46:05.923919Z",
"structure_string": "Sr1 Ca1 In2\n1.0\n0.000000 3.975572 3.975572\n3.975572 0.000000 3.975572\n3.975572 3.975572 0.000000\nSr Ca In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 In\n0.250000 0.250000 0.250000 In\n",
"nsites": 4,
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"elements": [
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"Ca",
"In"
],
"chemical_system": "Ca-In-Sr",
"density": 4.721658501266745,
"density_atomic": 0.03182959598034929,
"volume": 125.66920429871271,
"volume_molar": 18.919940937101124,
"formula_full": "Sr1 Ca1 In2",
"formula_reduced": "SrCaIn2",
"formula_anonymous": "ABC2",
"energy": -10.91627272,
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"band_gap": 0.0,
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"total_magnetization": 1.67e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.532000Z",
"spacegroup": 225
},
{
"id": "mp-1187539",
"created_at": "2022-09-04T14:46:01.644201Z",
"structure_string": "Tl3 Ga1\n1.0\n0.000000 3.877391 3.877391\n3.877391 0.000000 3.877391\n3.877391 3.877391 0.000000\nTl Ga\n3 1\ndirect\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
"Tl",
"Ga"
],
"chemical_system": "Ga-Tl",
"density": 9.72613259713808,
"density_atomic": 0.034309248219181736,
"volume": 116.58664085107135,
"volume_molar": 17.552529048517947,
"formula_full": "Tl3 Ga1",
"formula_reduced": "Tl3Ga",
"formula_anonymous": "AB3",
"energy": -9.72704,
"energy_per_atom": -2.43176,
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"energy_uncorrected": -9.72704,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:12.830000Z",
"spacegroup": 225
},
{
"id": "mp-1096149",
"created_at": "2022-09-04T14:46:06.069573Z",
"structure_string": "Y2 Zn1 Rh1\n1.0\n-5.447928 5.970159 8.432843\n5.447928 -5.970159 8.432843\n5.447928 5.970159 -8.432843\nY Zn Rh\n2 1 1\ndirect\n0.000000 0.280477 0.280477 Y\n0.000000 0.719523 0.719523 Y\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Rh\n",
"nsites": 4,
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"elements": [
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"Zn",
"Rh"
],
"chemical_system": "Rh-Y-Zn",
"density": 0.523880591047253,
"density_atomic": 0.0036459333755246653,
"volume": 1097.112752211053,
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"formula_full": "Y2 Zn1 Rh1",
"formula_reduced": "Y2ZnRh",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:22.142000Z",
"spacegroup": 71
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{
"id": "mp-996953",
"created_at": "2022-09-04T14:46:04.142880Z",
"structure_string": "Cu1 H1 O2\n1.0\n1.394985 3.242874 0.000000\n-1.394985 3.242874 0.000000\n0.000000 0.656603 4.393459\nCu H O\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 H\n0.078761 0.078761 0.235520 O\n0.921239 0.921239 0.764480 O\n",
"nsites": 4,
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"elements": [
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"H",
"O"
],
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"density": 4.033457769624298,
"density_atomic": 0.10062915023058815,
"volume": 39.74991332863431,
"volume_molar": 5.984489331570899,
"formula_full": "Cu1 H1 O2",
"formula_reduced": "CuHO2",
"formula_anonymous": "ABC2",
"energy": -21.31880633,
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"updated_at": "2021-11-28T01:37:17.727000Z",
"spacegroup": 12
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{
"id": "mp-1226552",
"created_at": "2022-09-04T14:46:09.294612Z",
"structure_string": "Ce2 Sm2\n1.0\n1.756297 -3.041995 0.000000\n1.756297 3.041995 0.000000\n0.000000 0.000000 11.725679\nCe Sm\n2 2\ndirect\n0.333333 0.666667 0.250000 Ce\n0.666667 0.333333 0.750000 Ce\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n",
"nsites": 4,
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"density": 7.699542077807669,
"density_atomic": 0.03192534061066962,
"volume": 125.29232025368519,
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"formula_full": "Ce2 Sm2",
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"updated_at": "2021-11-28T01:37:18.901000Z",
"spacegroup": 194
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{
"id": "mp-1187463",
"created_at": "2022-09-04T14:46:09.357009Z",
"structure_string": "Ti1 Be2 Pt1\n1.0\n0.000000 2.863605 2.863605\n2.863605 0.000000 2.863605\n2.863605 2.863605 0.000000\nTi Be Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.500000 0.500000 0.500000 Pt\n",
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"density": 9.227398519945893,
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"volume": 46.96445985349035,
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"formula_full": "Ti1 Be2 Pt1",
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"updated_at": "2021-11-28T01:37:23.035000Z",
"spacegroup": 225
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{
"id": "mp-1096595",
"created_at": "2022-09-04T14:46:09.294087Z",
"structure_string": "Sr2 Li1 Zn1\n1.0\n-6.432329 7.143491 9.092268\n6.432329 -7.143491 9.092268\n6.432329 7.143491 -9.092268\nSr Li Zn\n2 1 1\ndirect\n0.747380 0.000000 0.747380 Sr\n0.252620 0.000000 0.252620 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Zn\n",
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"density": 0.24602045999429512,
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"volume": 1671.132829802154,
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"formula_full": "Sr2 Li1 Zn1",
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"updated_at": "2021-11-28T01:37:20.929000Z",
"spacegroup": 71
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]
}