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{
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"results": [
{
"id": "mp-979956",
"created_at": "2022-09-04T14:46:21.835735Z",
"structure_string": "Yb3 Mg1\n1.0\n5.218925 0.000000 0.000000\n0.000000 5.218925 0.000000\n0.000000 0.000000 5.218925\nYb Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 Yb\n0.500000 0.000000 0.500000 Yb\n0.000000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Mg\n",
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{
"id": "mp-15223",
"created_at": "2022-09-04T14:39:48.507761Z",
"structure_string": "Cs4 Nb2 Cu2 Se8\n1.0\n0.000000 7.482295 13.038079\n2.914306 0.000000 13.038079\n2.914306 7.482295 0.000000\nCs Nb Cu Se\n4 2 2 8\ndirect\n0.572232 0.572232 0.927768 Cs\n0.927768 0.927768 0.572232 Cs\n0.677768 0.677768 0.322232 Cs\n0.322232 0.322232 0.677768 Cs\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Cu\n0.214363 0.892268 0.598808 Se\n0.294561 0.598808 0.892268 Se\n0.598808 0.294561 0.214363 Se\n0.892268 0.214363 0.294561 Se\n0.651192 0.955439 0.035637 Se\n0.357732 0.035637 0.955439 Se\n0.955439 0.651192 0.357732 Se\n0.035637 0.357732 0.651192 Se\n",
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"density": 4.31104592618986,
"density_atomic": 0.028138853701506022,
"volume": 568.608805807312,
"volume_molar": 21.40151416216962,
"formula_full": "Cs4 Nb2 Cu2 Se8",
"formula_reduced": "Cs2NbCuSe4",
"formula_anonymous": "ABC2D4",
"energy": -79.49847713999999,
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"updated_at": "2021-11-28T01:34:23.670000Z",
"spacegroup": 70
},
{
"id": "mp-23465",
"created_at": "2022-09-04T14:44:20.518221Z",
"structure_string": "Cs2 Te1 Cl6\n1.0\n0.000000 5.428022 5.428022\n5.428022 0.000000 5.428022\n5.428022 5.428022 0.000000\nCs Te Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Te\n0.763307 0.236693 0.763307 Cl\n0.236693 0.236693 0.763307 Cl\n0.763307 0.763307 0.236693 Cl\n0.236693 0.763307 0.236693 Cl\n0.236693 0.763307 0.763307 Cl\n0.763307 0.236693 0.236693 Cl\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Cl-Cs-Te",
"density": 3.1467286800259937,
"density_atomic": 0.028137643064291763,
"volume": 319.85621466005097,
"volume_molar": 21.402434973817805,
"formula_full": "Cs2 Te1 Cl6",
"formula_reduced": "Cs2TeCl6",
"formula_anonymous": "AB2C6",
"energy": -31.51596939,
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"total_magnetization": 6.85e-05,
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"updated_at": "2021-11-28T01:36:33.741000Z",
"spacegroup": 225
},
{
"id": "mp-1216578",
"created_at": "2022-09-04T14:40:15.927503Z",
"structure_string": "Tm1 Bi1 Te3\n1.0\n10.749811 -2.192160 0.000000\n10.749811 2.192160 0.000000\n10.302774 0.000000 3.770524\nTm Bi Te\n1 1 3\ndirect\n0.397355 0.397355 0.397355 Tm\n0.602440 0.602440 0.602440 Bi\n0.004419 0.004419 0.004419 Te\n0.215566 0.215566 0.215566 Te\n0.780221 0.780221 0.780221 Te\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tm",
"Bi",
"Te"
],
"chemical_system": "Bi-Te-Tm",
"density": 7.108305291875725,
"density_atomic": 0.02813618568961214,
"volume": 177.70710128082487,
"volume_molar": 21.403543559294075,
"formula_full": "Tm1 Bi1 Te3",
"formula_reduced": "TmBiTe3",
"formula_anonymous": "ABC3",
"energy": -22.958343480000003,
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"updated_at": "2021-11-28T01:34:49.097000Z",
"spacegroup": 160
},
{
"id": "mp-1187124",
"created_at": "2022-09-04T14:42:21.997583Z",
"structure_string": "Sr2 Tl1 Pb1\n1.0\n0.000000 4.142520 4.142520\n4.142520 0.000000 4.142520\n4.142520 4.142520 0.000000\nSr Tl Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Pb-Sr-Tl",
"density": 6.853818659217553,
"density_atomic": 0.028134302590634156,
"volume": 142.17519652794203,
"volume_molar": 21.404976151798255,
"formula_full": "Sr2 Tl1 Pb1",
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"formula_anonymous": "ABC2",
"energy": -11.42286911,
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"updated_at": "2021-11-28T01:35:47.251000Z",
"spacegroup": 225
},
{
"id": "mp-1188302",
"created_at": "2022-09-04T14:47:10.136846Z",
"structure_string": "Pr10 Pb6\n1.0\n4.815557 -8.340789 0.000000\n4.815557 8.340789 0.000000\n0.000000 0.000000 7.079848\nPr Pb\n10 6\ndirect\n0.666667 0.333333 0.000000 Pr\n0.333333 0.666667 0.000000 Pr\n0.333333 0.666667 0.500000 Pr\n0.666667 0.333333 0.500000 Pr\n0.759930 0.759930 0.750000 Pr\n0.240070 0.000000 0.750000 Pr\n0.000000 0.240070 0.750000 Pr\n0.240070 0.240070 0.250000 Pr\n0.759930 0.000000 0.250000 Pr\n0.000000 0.759930 0.250000 Pr\n0.394815 0.394815 0.750000 Pb\n0.605185 0.000000 0.750000 Pb\n0.000000 0.605185 0.750000 Pb\n0.605185 0.605185 0.250000 Pb\n0.394815 0.000000 0.250000 Pb\n0.000000 0.394815 0.250000 Pb\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Pr",
"Pb"
],
"chemical_system": "Pb-Pr",
"density": 7.743910103157989,
"density_atomic": 0.028132763195764583,
"volume": 568.7319048137019,
"volume_molar": 21.40614740931897,
"formula_full": "Pr10 Pb6",
"formula_reduced": "Pr5Pb3",
"formula_anonymous": "A3B5",
"energy": -78.45823501,
"energy_per_atom": -4.903639688125,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:58.974000Z",
"spacegroup": 193
},
{
"id": "mp-1184896",
"created_at": "2022-09-04T14:47:27.813376Z",
"structure_string": "K3 Os1\n1.0\n0.000000 4.142598 4.142598\n4.142598 0.000000 4.142598\n4.142598 4.142598 0.000000\nK Os\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Os"
],
"chemical_system": "K-Os",
"density": 3.5915425354689137,
"density_atomic": 0.028132713418127158,
"volume": 142.18322778003426,
"volume_molar": 21.40618528506272,
"formula_full": "K3 Os1",
"formula_reduced": "K3Os",
"formula_anonymous": "AB3",
"energy": -9.17245789,
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"energy_uncorrected": -9.17245789,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:08.496000Z",
"spacegroup": 225
},
{
"id": "mp-1219952",
"created_at": "2022-09-04T14:46:02.255771Z",
"structure_string": "Rb4 Pt2 I10 O4\n1.0\n4.363438 -6.707374 0.000000\n4.363438 6.707374 0.000000\n0.000000 0.000000 12.145906\nRb Pt I O\n4 2 10 4\ndirect\n0.466645 0.911547 0.260141 Rb\n0.088453 0.533355 0.760141 Rb\n0.533355 0.088453 0.760141 Rb\n0.911547 0.466645 0.260141 Rb\n0.970745 0.970745 0.531331 Pt\n0.029255 0.029255 0.031331 Pt\n0.275408 0.275408 0.482966 I\n0.673218 0.673218 0.591919 I\n0.326782 0.326782 0.091919 I\n0.724592 0.724592 0.982966 I\n0.155607 0.760374 0.507242 I\n0.239626 0.844393 0.007242 I\n0.760374 0.155607 0.507242 I\n0.844393 0.239626 0.007242 I\n0.944762 0.944762 0.265879 I\n0.055238 0.055238 0.765879 I\n0.465760 0.251241 0.183319 O\n0.748759 0.534240 0.683319 O\n0.534240 0.748759 0.683319 O\n0.251241 0.465760 0.183319 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Pt",
"I",
"O"
],
"chemical_system": "I-O-Pt-Rb",
"density": 4.8233086029480665,
"density_atomic": 0.028131231959523252,
"volume": 710.9535774607059,
"volume_molar": 21.407312586469672,
"formula_full": "Rb4 Pt2 I10 O4",
"formula_reduced": "Rb2PtI5O2",
"formula_anonymous": "AB2C2D5",
"energy": -66.85621783,
"energy_per_atom": -3.3428108915,
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"updated_at": "2021-11-28T01:37:17.013000Z",
"spacegroup": 36
},
{
"id": "mp-680086",
"created_at": "2022-09-04T14:43:57.573347Z",
"structure_string": "Bi34 Ir3 Br37\n1.0\n-13.098924 0.000000 0.000000\n6.388044 11.551555 0.000000\n-0.035757 -0.261343 -17.388031\nBi Ir Br\n34 3 37\ndirect\n0.859532 0.022033 0.418685 Bi\n0.143483 0.145873 0.425896 Bi\n0.116863 0.981347 0.572190 Bi\n0.608591 0.143074 0.575453 Bi\n0.797668 0.278793 0.760543 Bi\n0.190686 0.531666 0.912583 Bi\n0.006260 0.149999 0.575201 Bi\n0.503138 0.212243 0.235584 Bi\n0.051436 0.187808 0.091628 Bi\n0.948195 0.811531 0.908785 Bi\n0.478447 0.196248 0.757237 Bi\n0.328192 0.551764 0.757023 Bi\n0.693868 0.211249 0.136908 Bi\n0.179754 0.669863 0.772874 Bi\n0.840760 0.876645 0.562269 Bi\n0.865331 0.047900 0.904737 Bi\n0.185556 0.133221 0.908786 Bi\n0.194505 0.709165 0.237186 Bi\n0.995631 0.868816 0.414485 Bi\n0.385858 0.851625 0.428789 Bi\n0.281883 0.485228 0.239994 Bi\n0.463279 0.611096 0.426042 Bi\n0.849223 0.462778 0.576025 Bi\n0.530801 0.385557 0.574828 Bi\n0.717144 0.519239 0.758297 Bi\n0.461680 0.636720 0.907295 Bi\n0.363618 0.800862 0.894586 Bi\n0.144929 0.540049 0.425557 Bi\n0.808236 0.455293 0.079765 Bi\n0.510694 0.805682 0.242635 Bi\n0.814588 0.867477 0.090610 Bi\n0.695398 0.470805 0.228643 Bi\n0.133676 0.949814 0.094974 Bi\n0.532857 0.330192 0.082464 Bi\n0.000556 0.000065 0.999861 Ir\n0.330992 0.666538 0.335266 Ir\n0.664469 0.331099 0.666644 Ir\n0.088177 0.735463 0.008546 Br\n0.352069 0.663394 0.108904 Br\n0.054613 0.476240 0.166965 Br\n0.926072 0.682538 0.665261 Br\n0.555227 0.571575 0.173366 Br\n0.737102 0.654243 0.994140 Br\n0.196222 0.145645 0.204929 Br\n0.722110 0.538188 0.468634 Br\n0.581638 0.600797 0.663404 Br\n0.873610 0.481729 0.866030 Br\n0.694225 0.773662 0.341558 Br\n0.919132 0.267765 0.991289 Br\n0.014799 0.409033 0.663738 Br\n0.455450 0.181722 0.466100 Br\n0.607686 0.011784 0.346614 Br\n0.273309 0.464497 0.533577 Br\n0.395389 0.986155 0.660900 Br\n0.605820 0.122649 0.862464 Br\n0.058337 0.207817 0.802822 Br\n0.947077 0.802241 0.201888 Br\n0.846991 0.062630 0.198004 Br\n0.227623 0.922706 0.339558 Br\n0.788285 0.842362 0.803063 Br\n0.986394 0.603537 0.339323 Br\n0.313360 0.247122 0.667544 Br\n0.537351 0.810327 0.536405 Br\n0.818019 0.263946 0.469826 Br\n0.519891 0.397741 0.865217 Br\n0.356394 0.089335 0.998948 Br\n0.652204 0.919644 0.003113 Br\n0.156313 0.937512 0.805755 Br\n0.271396 0.343922 0.011926 Br\n0.758587 0.067939 0.668405 Br\n0.184406 0.729064 0.534869 Br\n0.398703 0.386215 0.343013 Br\n0.078259 0.311601 0.336471 Br\n0.412183 0.946402 0.173545 Br\n",
"nsites": 74,
"nelements": 3,
"elements": [
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"Ir",
"Br"
],
"chemical_system": "Bi-Br-Ir",
"density": 6.7142926339922635,
"density_atomic": 0.02812582312753697,
"volume": 2631.0341092755184,
"volume_molar": 21.41142939245729,
"formula_full": "Bi34 Ir3 Br37",
"formula_reduced": "Bi34Ir3Br37",
"formula_anonymous": "A3B34C37",
"energy": -272.89424266,
"energy_per_atom": -3.6877600359459457,
"energy_above_hull": null,
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"energy_uncorrected": -253.13624266,
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"updated_at": "2021-11-28T01:36:20.751000Z",
"spacegroup": 1
},
{
"id": "mp-1110877",
"created_at": "2022-09-04T14:40:56.000751Z",
"structure_string": "K3 Tb1 Cl6\n1.0\n0.000000 5.622993 5.622993\n5.622993 0.000000 5.622993\n5.622993 5.622993 0.000000\nK Tb Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tb\n0.765031 0.234969 0.234969 Cl\n0.234969 0.234969 0.765031 Cl\n0.234969 0.765031 0.765031 Cl\n0.234969 0.765031 0.234969 Cl\n0.765031 0.234969 0.765031 Cl\n0.765031 0.765031 0.234969 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cl-K-Tb",
"density": 2.28333948582377,
"density_atomic": 0.02812337098038183,
"volume": 355.5761507742352,
"volume_molar": 21.413296308614274,
"formula_full": "K3 Tb1 Cl6",
"formula_reduced": "K3TbCl6",
"formula_anonymous": "AB3C6",
"energy": -43.28902472,
"energy_per_atom": -4.328902472,
"energy_above_hull": null,
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"band_gap": 4.6505,
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"updated_at": "2021-11-28T01:34:58.073000Z",
"spacegroup": 225
},
{
"id": "mp-32887",
"created_at": "2022-09-04T14:47:17.223693Z",
"structure_string": "Hf1 Te2\n1.0\n2.009130 -3.479916 0.000000\n2.009130 3.479916 0.000000\n0.000000 0.000000 7.628794\nHf Te\n1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.333333 0.666667 0.228088 Te\n0.666667 0.333333 0.771912 Te\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Hf-Te",
"density": 6.750964479584526,
"density_atomic": 0.028122800877955045,
"volume": 106.6750076928378,
"volume_molar": 21.4137303966784,
"formula_full": "Hf1 Te2",
"formula_reduced": "HfTe2",
"formula_anonymous": "AB2",
"energy": -19.55599353,
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"total_magnetization": 1.2e-06,
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"updated_at": "2021-11-28T01:38:03.093000Z",
"spacegroup": 164
},
{
"id": "mp-28650",
"created_at": "2022-09-04T14:41:01.589838Z",
"structure_string": "Cs1 Br2 F1\n1.0\n4.392318 0.000000 0.000000\n0.000000 4.392318 0.000000\n0.000000 0.000000 7.372593\nCs Br F\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.337556 Br\n0.500000 0.500000 0.662444 Br\n0.500000 0.500000 0.000000 F\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cs",
"Br",
"F"
],
"chemical_system": "Br-Cs-F",
"density": 3.639105174752634,
"density_atomic": 0.028122387072314063,
"volume": 142.23543647679614,
"volume_molar": 21.414045488082618,
"formula_full": "Cs1 Br2 F1",
"formula_reduced": "CsBr2F",
"formula_anonymous": "ABC2",
"energy": -12.03801488,
"energy_per_atom": -3.00950372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.57601488,
"band_gap": 1.7763,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010647,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.815000Z",
"spacegroup": 123
}
]
}