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{
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{
"id": "jvasp-117561",
"created_at": "2022-09-04T14:38:35.807535Z",
"updated_at": "2022-09-04T14:38:35.807568Z",
"structure_string": "Ba1 Se1 Cl1\n1.0\n-0.000000 3.780482 3.780482\n3.780482 -0.000000 3.780482\n3.780482 3.780482 -0.000000\nBa Se Cl\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.000000 Cl\n",
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{
"id": "jvasp-66212",
"created_at": "2022-09-04T14:35:48.914982Z",
"updated_at": "2022-09-04T14:35:48.915008Z",
"structure_string": "Ba4 Mn1 Rh1\n1.0\n0.000000 4.763202 4.763202\n4.763202 0.000000 4.763202\n4.763202 4.763202 0.000000\nBa Mn Rh\n4 1 1\ndirect\n0.123819 0.625393 0.625393 Ba\n0.625393 0.625393 0.625393 Ba\n0.625393 0.123819 0.625393 Ba\n0.625393 0.625393 0.123819 Ba\n0.250000 0.250000 0.250000 Mn\n0.000000 0.000000 0.000000 Rh\n",
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{
"id": "jvasp-117763",
"created_at": "2022-09-04T14:38:47.295149Z",
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"structure_string": "Rb1 Ca1 Br3\n1.0\n5.647646 0.000000 0.000700\n0.000000 5.647659 0.000000\n-0.000479 0.000000 5.647591\nRb Ca Br\n1 1 3\ndirect\n0.000182 0.500000 0.010860 Rb\n0.499986 0.000000 0.512050 Ca\n0.999976 0.000000 0.512473 Br\n0.499917 0.000000 0.012147 Br\n0.499939 0.500000 0.512470 Br\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Br-Ca-Rb",
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"volume": 180.1354444788596,
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"formula_full": "Rb1 Ca1 Br3",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-87097",
"created_at": "2022-09-04T14:36:17.876629Z",
"updated_at": "2022-09-04T14:36:17.876658Z",
"structure_string": "K4 Mn2 Te4\n1.0\n6.356351 -0.000000 -2.736488\n-1.364141 6.507033 -3.168646\n-0.026534 0.057564 8.688917\nK Mn Te\n4 2 4\ndirect\n0.143189 0.465516 0.286378 K\n0.856811 0.534483 0.713622 K\n0.356811 0.179138 0.713622 K\n0.643189 0.820861 0.286377 K\n0.250000 0.000000 -0.000000 Mn\n0.750000 0.000000 -0.000000 Mn\n0.890982 0.092323 0.781963 Te\n0.109019 0.907676 0.218036 Te\n0.609018 0.310361 0.218036 Te\n0.390982 0.689638 0.781963 Te\n",
"nsites": 10,
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"elements": [
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"Te"
],
"chemical_system": "K-Mn-Te",
"density": 3.5796476542822164,
"density_atomic": 0.027755883141383133,
"volume": 360.2839783213498,
"volume_molar": 21.69680831023957,
"formula_full": "K4 Mn2 Te4",
"formula_reduced": "K2MnTe2",
"formula_anonymous": "AB2C2",
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"spacegroup": 72
},
{
"id": "jvasp-69935",
"created_at": "2022-09-04T14:36:04.576470Z",
"updated_at": "2022-09-04T14:36:04.576493Z",
"structure_string": "Sr1 Ca1 Be1\n1.0\n2.103508 -3.643383 -0.000000\n2.103508 3.643383 -0.000000\n-0.000000 0.000000 7.051701\nSr Ca Be\n1 1 1\ndirect\n0.333334 0.666667 0.741947 Sr\n0.666667 0.333334 0.244071 Ca\n0.000000 -0.000000 0.013981 Be\n",
"nsites": 3,
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"elements": [
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"Be"
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"density": 2.1002794263828735,
"density_atomic": 0.027755456456156267,
"volume": 108.08685509240071,
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"formula_full": "Sr1 Ca1 Be1",
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"spacegroup": 156
},
{
"id": "jvasp-66336",
"created_at": "2022-09-04T14:35:58.941729Z",
"updated_at": "2022-09-04T14:35:58.941754Z",
"structure_string": "Ba4 Ta1 Pt1\n1.0\n0.000000 4.763490 4.763490\n4.763490 -0.000000 4.763490\n4.763490 4.763490 -0.000000\nBa Ta Pt\n4 1 1\ndirect\n0.126665 0.624445 0.624445 Ba\n0.624445 0.624445 0.624445 Ba\n0.624445 0.126665 0.624445 Ba\n0.624445 0.624445 0.126665 Ba\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Pt\n",
"nsites": 6,
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"elements": [
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"density": 7.1079539899208575,
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"volume": 216.17515009267308,
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"spacegroup": 216
},
{
"id": "jvasp-66247",
"created_at": "2022-09-04T14:35:45.397962Z",
"updated_at": "2022-09-04T14:35:45.397992Z",
"structure_string": "Ba4 Mo1 Ru1\n1.0\n-0.000000 4.763535 4.763535\n4.763535 -0.000000 4.763535\n4.763535 4.763535 -0.000000\nBa Mo Ru\n4 1 1\ndirect\n0.123912 0.625363 0.625363 Ba\n0.625363 0.625363 0.625363 Ba\n0.625363 0.123912 0.625363 Ba\n0.625363 0.625363 0.123912 Ba\n0.250000 0.250000 0.250000 Mo\n0.000000 0.000000 0.000000 Ru\n",
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],
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"formula_full": "Ba4 Mo1 Ru1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-115212",
"created_at": "2022-09-04T14:38:45.368345Z",
"updated_at": "2022-09-04T14:38:45.368370Z",
"structure_string": "Sr1 Li1 P1\n1.0\n4.992157 0.000000 0.000000\n-2.496078 4.323335 -0.000000\n-0.000000 0.000000 5.008294\nSr Li P\n1 1 1\ndirect\n0.666666 0.333333 0.000000 Sr\n0.000000 0.000000 0.000000 Li\n0.333332 0.666666 0.000000 P\n",
"nsites": 3,
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"elements": [
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"P"
],
"chemical_system": "Li-P-Sr",
"density": 1.9284845411365727,
"density_atomic": 0.02775391894451164,
"volume": 108.09284288816633,
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"formula_full": "Sr1 Li1 P1",
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"spacegroup": 187
},
{
"id": "jvasp-66038",
"created_at": "2022-09-04T14:35:51.574840Z",
"updated_at": "2022-09-04T14:35:51.574877Z",
"structure_string": "Ba4 Ta1 Rh1\n1.0\n0.000000 4.763603 4.763603\n4.763603 -0.000000 4.763603\n4.763603 4.763603 -0.000000\nBa Ta Rh\n4 1 1\ndirect\n0.126099 0.624633 0.624633 Ba\n0.624633 0.624633 0.624633 Ba\n0.624633 0.126099 0.624633 Ba\n0.624633 0.624633 0.126099 Ba\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 6,
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"elements": [
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],
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"volume": 216.19053484509848,
"volume_molar": 21.698830530281132,
"formula_full": "Ba4 Ta1 Rh1",
"formula_reduced": "Ba4TaRh",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.819239346666666,
"spacegroup": 216
},
{
"id": "jvasp-66234",
"created_at": "2022-09-04T14:36:19.065547Z",
"updated_at": "2022-09-04T14:36:19.065566Z",
"structure_string": "Ba4 Os1 Cl1\n1.0\n-0.000000 4.763890 4.763890\n4.763890 -0.000000 4.763890\n4.763890 4.763890 -0.000000\nBa Os Cl\n4 1 1\ndirect\n0.122398 0.625867 0.625867 Ba\n0.625867 0.625867 0.625867 Ba\n0.625867 0.122398 0.625867 Ba\n0.625867 0.625867 0.122398 Ba\n0.000000 0.000000 0.000000 Os\n0.250000 0.250000 0.250000 Cl\n",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-27233",
"created_at": "2022-09-04T14:38:35.325521Z",
"updated_at": "2022-09-04T14:38:35.325552Z",
"structure_string": "Nb4 Te4 I12\n1.0\n0.000000 7.162971 -0.114548\n7.481183 0.000000 0.000000\n0.000000 -2.231216 -13.415300\nNb Te I\n4 4 12\ndirect\n0.066012 0.644832 0.152798 Nb\n0.933988 0.644832 0.347202 Nb\n0.933987 0.355168 0.847202 Nb\n0.066012 0.355168 0.652798 Nb\n0.821555 0.917977 0.196665 Te\n0.178445 0.917977 0.303335 Te\n0.178445 0.082023 0.803335 Te\n0.821554 0.082023 0.696665 Te\n0.738890 0.436922 0.192771 I\n0.261110 0.436922 0.307229 I\n0.364854 0.202709 0.570310 I\n0.635145 0.202709 0.929690 I\n0.635145 0.797290 0.429690 I\n0.152154 0.688484 0.544937 I\n0.847845 0.311516 0.455063 I\n0.152154 0.311516 0.044937 I\n0.738889 0.563077 0.692771 I\n0.847845 0.688484 0.955063 I\n0.364855 0.797290 0.070310 I\n0.261110 0.563077 0.807229 I\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.540193441290658,
"density_atomic": 0.027746778555485477,
"volume": 720.8043975269354,
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"formula_full": "Nb4 Te4 I12",
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{
"id": "jvasp-65588",
"created_at": "2022-09-04T14:36:09.161291Z",
"updated_at": "2022-09-04T14:36:09.161310Z",
"structure_string": "Ba2 Sc1 Cr1\n1.0\n0.000000 4.161868 4.161868\n4.161868 0.000000 4.161868\n4.161868 4.161868 0.000000\nBa Sc Cr\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Cr\n",
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