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{
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"results": [
{
"id": "mp-866004",
"created_at": "2022-09-04T14:39:28.628355Z",
"structure_string": "Er2 In1 Ag1\n1.0\n0.000000 3.685453 3.685453\n3.685453 0.000000 3.685453\n3.685453 3.685453 0.000000\nEr In Ag\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Er\n0.250000 0.250000 0.250000 Er\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n",
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{
"id": "mp-1209500",
"created_at": "2022-09-04T14:43:13.586344Z",
"structure_string": "Rb8 Nd4 Br20\n1.0\n8.797326 0.000000 0.000000\n0.000000 9.375963 0.000000\n0.000000 0.000000 14.139788\nRb Nd Br\n8 4 20\ndirect\n0.947117 0.004967 0.827733 Rb\n0.052883 0.995033 0.172267 Rb\n0.447117 0.995033 0.672267 Rb\n0.052883 0.504967 0.172267 Rb\n0.552883 0.004967 0.327733 Rb\n0.947117 0.495033 0.827733 Rb\n0.552883 0.495033 0.327733 Rb\n0.447117 0.504967 0.672267 Rb\n0.925554 0.750000 0.504410 Nd\n0.074446 0.250000 0.495590 Nd\n0.425554 0.250000 0.995590 Nd\n0.574446 0.750000 0.004410 Nd\n0.120713 0.750000 0.673752 Br\n0.879287 0.250000 0.326248 Br\n0.620713 0.250000 0.826248 Br\n0.379287 0.750000 0.173752 Br\n0.839575 0.042162 0.573596 Br\n0.160425 0.957838 0.426404 Br\n0.339575 0.957838 0.926404 Br\n0.160425 0.542162 0.426404 Br\n0.660425 0.042162 0.073596 Br\n0.839575 0.457838 0.573596 Br\n0.660425 0.457838 0.073596 Br\n0.339575 0.542162 0.926404 Br\n0.586455 0.750000 0.509696 Br\n0.413545 0.250000 0.490304 Br\n0.086455 0.250000 0.990304 Br\n0.913545 0.750000 0.009696 Br\n0.658955 0.750000 0.801808 Br\n0.341045 0.250000 0.198192 Br\n0.158955 0.250000 0.698192 Br\n0.841045 0.750000 0.301808 Br\n",
"nsites": 32,
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"elements": [
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"density": 4.070258049110584,
"density_atomic": 0.02743724552564625,
"volume": 1166.2978329981715,
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"formula_full": "Rb8 Nd4 Br20",
"formula_reduced": "Rb2NdBr5",
"formula_anonymous": "AB2C5",
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"updated_at": "2021-11-28T01:36:16.287000Z",
"spacegroup": 62
},
{
"id": "mp-1209437",
"created_at": "2022-09-04T14:44:29.666106Z",
"structure_string": "Rb4 Ba8 Br20\n1.0\n8.824679 0.000000 0.000000\n0.000000 9.914498 0.000000\n0.000000 0.001872 14.138768\nRb Ba Br\n4 8 20\ndirect\n0.477695 0.504008 0.823088 Rb\n0.522305 0.495992 0.176912 Rb\n0.977695 0.495992 0.676912 Rb\n0.022305 0.504008 0.323088 Rb\n0.475612 0.001770 0.822292 Ba\n0.524388 0.998230 0.177708 Ba\n0.975612 0.998230 0.677708 Ba\n0.024388 0.001770 0.322292 Ba\n0.426594 0.750576 0.507294 Ba\n0.573406 0.249424 0.492706 Ba\n0.926594 0.249424 0.992706 Ba\n0.073406 0.750576 0.007294 Ba\n0.337498 0.460789 0.592177 Br\n0.662502 0.539211 0.407823 Br\n0.837498 0.539211 0.907823 Br\n0.162502 0.460789 0.092177 Br\n0.666927 0.783304 0.684995 Br\n0.333073 0.216696 0.315005 Br\n0.166927 0.216696 0.815005 Br\n0.833073 0.783304 0.184995 Br\n0.198632 0.770114 0.782348 Br\n0.801368 0.229886 0.217652 Br\n0.698632 0.229886 0.717652 Br\n0.301368 0.770114 0.282348 Br\n0.045683 0.779247 0.502514 Br\n0.954317 0.220753 0.497486 Br\n0.545683 0.220753 0.997486 Br\n0.454317 0.779247 0.002514 Br\n0.837619 0.958405 0.899860 Br\n0.162381 0.041595 0.100140 Br\n0.337619 0.041595 0.600140 Br\n0.662381 0.958405 0.399860 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Br-Rb",
"density": 4.078840551854648,
"density_atomic": 0.02586835210948459,
"volume": 1237.032798400299,
"volume_molar": 23.279955114697827,
"formula_full": "Rb4 Ba8 Br20",
"formula_reduced": "RbBa2Br5",
"formula_anonymous": "AB2C5",
"energy": -130.50383253,
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"updated_at": "2021-11-28T01:36:42.535000Z",
"spacegroup": 14
},
{
"id": "mp-8622",
"created_at": "2022-09-04T14:41:57.002623Z",
"structure_string": "Rb2 Pt1 Se2\n1.0\n-1.924793 3.845478 5.169158\n1.924793 -3.845478 5.169158\n1.924793 3.845478 -5.169158\nRb Pt Se\n2 1 2\ndirect\n0.302033 0.802033 0.500000 Rb\n0.697967 0.197967 0.500000 Rb\n0.000000 0.000000 0.000000 Pt\n0.788803 0.500000 0.288803 Se\n0.211197 0.500000 0.711197 Se\n",
"nsites": 5,
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"elements": [
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"chemical_system": "Pt-Rb-Se",
"density": 5.684812717260151,
"density_atomic": 0.03267050475800027,
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"formula_full": "Rb2 Pt1 Se2",
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"energy": -20.39126804,
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"updated_at": "2021-11-28T01:35:27.936000Z",
"spacegroup": 71
},
{
"id": "mp-1183806",
"created_at": "2022-09-04T14:47:07.900747Z",
"structure_string": "Dy1 Lu1 In2\n1.0\n0.000000 3.725304 3.725304\n3.725304 0.000000 3.725304\n3.725304 3.725304 0.000000\nDy Lu In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
"nsites": 4,
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"chemical_system": "Dy-In-Lu",
"density": 9.107431015194654,
"density_atomic": 0.03868519937608907,
"volume": 103.3987174555538,
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"formula_full": "Dy1 Lu1 In2",
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"updated_at": "2021-11-28T01:37:55.013000Z",
"spacegroup": 225
},
{
"id": "mp-20996",
"created_at": "2022-09-04T14:48:26.875994Z",
"structure_string": "Dy1 In5 Rh1\n1.0\n4.659251 0.000000 0.000000\n0.000000 4.659251 0.000000\n0.000000 0.000000 7.564170\nDy In Rh\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.698730 In\n0.000000 0.500000 0.301270 In\n0.500000 0.000000 0.301270 In\n0.000000 0.500000 0.698730 In\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 7,
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],
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"density": 8.489340928024546,
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"volume": 164.20769124527135,
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"formula_full": "Dy1 In5 Rh1",
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"updated_at": "2021-11-28T01:39:38.239000Z",
"spacegroup": 123
},
{
"id": "mp-1192998",
"created_at": "2022-09-04T14:42:02.206881Z",
"structure_string": "In4 Ag4 Ge2 S12\n1.0\n0.352570 0.000000 10.731336\n-5.188087 4.723909 2.941850\n-5.188087 -4.723909 2.941850\nIn Ag Ge S\n4 4 2 12\ndirect\n0.524205 0.520679 0.674785 In\n0.024205 0.674785 0.520679 In\n0.798713 0.653314 0.871014 In\n0.298713 0.871014 0.653314 In\n0.830625 0.104491 0.073286 Ag\n0.330625 0.073286 0.104491 Ag\n0.002736 0.126797 0.580171 Ag\n0.502736 0.580171 0.126797 Ag\n0.628669 0.042802 0.539140 Ge\n0.128669 0.539140 0.042802 Ge\n0.523831 0.977558 0.360238 S\n0.023831 0.360238 0.977558 S\n0.723784 0.369760 0.842092 S\n0.223784 0.842092 0.369760 S\n0.553708 0.889978 0.833380 S\n0.053708 0.833380 0.889978 S\n0.618338 0.695399 0.309433 S\n0.118338 0.309433 0.695399 S\n0.357811 0.407339 0.007806 S\n0.857811 0.007806 0.407339 S\n0.529740 0.338094 0.420384 S\n0.029740 0.420384 0.338094 S\n",
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"density": 4.40326309612366,
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{
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"structure_string": "Sb1\n1.0\n3.102692 0.000000 0.000000\n0.000000 3.102692 0.000000\n0.000000 0.000000 3.102692\nSb\n1\ndirect\n0.000000 0.000000 0.000000 Sb\n",
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{
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"created_at": "2022-09-04T14:47:00.001792Z",
"structure_string": "Fe8 H12 F8\n1.0\n17.167813 0.000000 0.000000\n0.000000 17.167813 0.000000\n0.000000 0.000000 8.715588\nFe H F\n8 12 8\ndirect\n0.249873 0.249945 0.636748 Fe\n0.750127 0.750055 0.636748 Fe\n0.749945 0.250127 0.636748 Fe\n0.250127 0.250055 0.363252 Fe\n0.250055 0.749873 0.636748 Fe\n0.749873 0.749945 0.363252 Fe\n0.750055 0.249873 0.363252 Fe\n0.249945 0.750127 0.363252 Fe\n0.147584 0.025520 0.360726 H\n0.852416 0.974480 0.360726 H\n0.525520 0.352416 0.360726 H\n0.352416 0.474480 0.639274 H\n0.474480 0.647584 0.360726 H\n0.647584 0.525520 0.639274 H\n0.974480 0.147584 0.639274 H\n0.025520 0.852416 0.639274 H\n0.750000 0.250000 0.000000 H\n0.250000 0.750000 0.000000 H\n0.750000 0.750000 0.000000 H\n0.250000 0.250000 0.000000 H\n0.250032 0.249953 0.130915 F\n0.749968 0.750047 0.130915 F\n0.749953 0.249968 0.130915 F\n0.249968 0.250047 0.869085 F\n0.250047 0.750032 0.130915 F\n0.750032 0.749953 0.869085 F\n0.750047 0.250032 0.869085 F\n0.249953 0.749968 0.869085 F\n",
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"formula_full": "Fe8 H12 F8",
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{
"id": "mp-1179833",
"created_at": "2022-09-04T14:47:26.408107Z",
"structure_string": "Pt1 Rh2 N10 Cl10\n1.0\n4.060988 5.410068 0.000000\n-4.060988 5.410068 0.000000\n0.000000 0.877324 10.869658\nPt Rh N Cl\n1 2 10 10\ndirect\n0.000000 0.000000 0.500000 Pt\n0.331776 0.331776 0.794268 Rh\n0.668224 0.668224 0.205732 Rh\n0.505378 0.505378 0.742856 N\n0.494622 0.494622 0.257144 N\n0.197809 0.561183 0.929245 N\n0.561183 0.197809 0.929245 N\n0.802191 0.438817 0.070755 N\n0.438817 0.802191 0.070755 N\n0.115296 0.438523 0.691779 N\n0.438523 0.115296 0.691779 N\n0.884704 0.561477 0.308221 N\n0.561477 0.884704 0.308221 N\n0.153564 0.153564 0.932148 Cl\n0.846436 0.846436 0.067852 Cl\n0.955090 0.955090 0.712776 Cl\n0.044910 0.044910 0.287224 Cl\n0.212482 0.212482 0.522534 Cl\n0.787518 0.787518 0.477466 Cl\n0.712957 0.287043 0.500000 Cl\n0.287043 0.712957 0.500000 Cl\n0.612780 0.612780 0.834645 Cl\n0.387220 0.387220 0.165355 Cl\n",
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{
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{
"id": "mp-696998",
"created_at": "2022-09-04T14:46:03.767566Z",
"structure_string": "K12 Bi2 H6 Cl16 F8\n1.0\n4.613582 -7.990959 0.000000\n4.613582 7.990959 0.000000\n0.000000 0.000000 14.725243\nK Bi H Cl F\n12 2 6 16 8\ndirect\n0.497563 0.995126 0.992286 K\n0.004874 0.502437 0.992286 K\n0.497563 0.502437 0.992286 K\n0.502437 0.004874 0.492286 K\n0.995126 0.497563 0.492286 K\n0.502437 0.497563 0.492286 K\n0.821247 0.642495 0.746386 K\n0.357505 0.178753 0.746386 K\n0.821247 0.178753 0.746386 K\n0.178753 0.357505 0.246386 K\n0.642495 0.821247 0.246386 K\n0.178753 0.821247 0.246386 K\n0.000000 0.000000 0.498510 Bi\n0.000000 0.000000 0.998510 Bi\n0.579703 0.159405 0.244980 H\n0.840595 0.420297 0.244980 H\n0.579703 0.420297 0.244980 H\n0.420297 0.840595 0.744980 H\n0.159405 0.579703 0.744980 H\n0.420297 0.579703 0.744980 H\n0.859378 0.718756 0.391205 Cl\n0.281244 0.140622 0.391205 Cl\n0.859378 0.140622 0.391205 Cl\n0.140622 0.281244 0.891205 Cl\n0.718756 0.859378 0.891205 Cl\n0.140622 0.859378 0.891205 Cl\n0.860603 0.721206 0.105449 Cl\n0.278794 0.139397 0.105449 Cl\n0.860603 0.139397 0.105449 Cl\n0.139397 0.278794 0.605449 Cl\n0.721206 0.860603 0.605449 Cl\n0.139397 0.860603 0.605449 Cl\n0.666667 0.333333 0.602309 Cl\n0.333333 0.666667 0.102309 Cl\n0.666667 0.333333 0.889806 Cl\n0.333333 0.666667 0.389806 Cl\n0.666667 0.333333 0.256002 F\n0.333333 0.666667 0.756002 F\n0.516795 0.033590 0.237819 F\n0.966410 0.483205 0.237819 F\n0.516795 0.483205 0.237819 F\n0.483205 0.966410 0.737819 F\n0.033590 0.516795 0.737819 F\n0.483205 0.516795 0.737819 F\n",
"nsites": 44,
"nelements": 5,
"elements": [
"K",
"Bi",
"H",
"Cl",
"F"
],
"chemical_system": "Bi-Cl-F-H-K",
"density": 2.46603105261119,
"density_atomic": 0.04052500378343941,
"volume": 1085.7494359563923,
"volume_molar": 14.86030893959091,
"formula_full": "K12 Bi2 H6 Cl16 F8",
"formula_reduced": "K6BiH3(Cl2F)4",
"formula_anonymous": "AB3C4D6E8",
"energy": -179.45716112999995,
"energy_per_atom": -4.078571843863635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.93716113,
"band_gap": 4.1881,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.268000Z",
"spacegroup": 186
}
]
}