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{
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{
"id": "mp-1205998",
"created_at": "2022-09-04T14:48:03.193123Z",
"structure_string": "Rb3 Tm1 F6\n1.0\n-4.806807 -4.806807 0.000000\n-4.806807 0.000000 -4.806807\n0.000000 -4.806807 -4.806807\nRb Tm F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tm\n0.777337 0.777337 0.222663 F\n0.222663 0.222663 0.777337 F\n0.777337 0.222663 0.777337 F\n0.222663 0.777337 0.222663 F\n0.222663 0.777337 0.777337 F\n0.777337 0.222663 0.222663 F\n",
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"elements": [
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],
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"volume": 222.1263347659793,
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"formula_full": "Rb3 Tm1 F6",
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"spacegroup": 225
},
{
"id": "mp-1042006",
"created_at": "2022-09-04T14:48:03.217517Z",
"structure_string": "Ca4 Mn4 P8 O28\n1.0\n-0.005692 0.000514 7.288973\n8.694615 6.224432 1.000937\n-3.811346 6.183301 0.636090\nCa Mn P O\n4 4 8 28\ndirect\n0.641572 0.506217 0.197598 Ca\n0.641569 0.006223 0.697640 Ca\n0.358429 0.493787 0.802402 Ca\n0.358424 0.993772 0.302358 Ca\n0.193125 0.692701 0.438545 Mn\n0.806901 0.307294 0.561466 Mn\n0.193052 0.192604 0.938435 Mn\n0.806958 0.807400 0.061562 Mn\n0.120400 0.414997 0.242477 P\n0.120423 0.915003 0.742459 P\n0.879597 0.585008 0.757521 P\n0.879576 0.084995 0.257542 P\n0.620519 0.226154 0.994075 P\n0.620560 0.726167 0.494056 P\n0.379482 0.773845 0.005929 P\n0.379441 0.273836 0.505939 P\n0.917880 0.408934 0.320869 O\n0.917900 0.908943 0.820837 O\n0.082119 0.591066 0.679130 O\n0.082100 0.091050 0.179164 O\n0.204504 0.533374 0.281030 O\n0.204481 0.033391 0.781047 O\n0.795492 0.466630 0.718969 O\n0.795513 0.966607 0.218957 O\n0.148131 0.382231 0.039776 O\n0.148172 0.882227 0.539769 O\n0.851863 0.617772 0.960222 O\n0.851824 0.117775 0.460231 O\n0.448857 0.636116 0.995825 O\n0.448867 0.136103 0.495829 O\n0.551140 0.363883 0.004176 O\n0.551119 0.863897 0.504158 O\n0.465976 0.136699 0.038523 O\n0.466061 0.636689 0.538509 O\n0.534030 0.863297 0.961481 O\n0.533944 0.363312 0.461491 O\n0.767671 0.203350 0.147112 O\n0.767647 0.703376 0.647094 O\n0.232340 0.796650 0.852883 O\n0.232350 0.296632 0.352904 O\n0.275543 0.804282 0.192934 O\n0.275534 0.304288 0.692952 O\n0.724452 0.195712 0.807069 O\n0.724466 0.695708 0.307047 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"P",
"O"
],
"chemical_system": "Ca-Mn-O-P",
"density": 3.163052223263403,
"density_atomic": 0.07790463063934554,
"volume": 564.7931276857619,
"volume_molar": 7.730144807282525,
"formula_full": "Ca4 Mn4 P8 O28",
"formula_reduced": "CaMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -353.63883666,
"energy_per_atom": -8.037246287727273,
"energy_above_hull": null,
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"energy_uncorrected": -327.73083666,
"band_gap": 3.6233,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.947000Z",
"spacegroup": 2
},
{
"id": "mp-1305999",
"created_at": "2022-09-04T14:48:02.465853Z",
"structure_string": "Li3 Ti1 Ni4 O8\n1.0\n1.710932 -5.644164 -0.016118\n-5.122384 -1.510968 2.516075\n1.685974 -2.590020 -5.048741\nLi Ti Ni O\n3 1 4 8\ndirect\n0.999983 0.500020 0.000006 Li\n0.499943 0.500029 0.500018 Li\n0.000018 0.500002 0.500017 Li\n0.499979 0.000037 0.000034 Ti\n0.000022 0.999617 0.999810 Ni\n0.999984 0.000106 0.499927 Ni\n0.499826 0.500289 0.000012 Ni\n0.500126 0.999802 0.500151 Ni\n0.754374 0.776337 0.521642 O\n0.245690 0.223586 0.478317 O\n0.234327 0.771679 0.500073 O\n0.765828 0.228376 0.499976 O\n0.269626 0.753831 0.983952 O\n0.735161 0.764820 0.002910 O\n0.264814 0.235282 0.997079 O\n0.730299 0.246186 0.016077 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Ti",
"density": 4.90820113967146,
"density_atomic": 0.10961094093511047,
"volume": 145.97082976846244,
"volume_molar": 5.494105523247994,
"formula_full": "Li3 Ti1 Ni4 O8",
"formula_reduced": "Li3Ti(NiO2)4",
"formula_anonymous": "AB3C4D8",
"energy": -107.15705337,
"energy_per_atom": -6.697315835625,
"energy_above_hull": null,
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"energy_uncorrected": -91.49705337,
"band_gap": 0.2639999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.000059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.254000Z",
"spacegroup": 2
},
{
"id": "mp-1213018",
"created_at": "2022-09-04T14:48:03.665878Z",
"structure_string": "Dy1 Fe6 Sn4 Ge2\n1.0\n-2.643928 -4.579418 0.000000\n-2.643928 4.579418 0.000000\n0.000000 0.000000 -8.681603\nDy Fe Sn Ge\n1 6 4 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.767569 Fe\n0.500000 0.500000 0.232431 Fe\n0.000000 0.500000 0.767569 Fe\n0.000000 0.500000 0.232431 Fe\n0.500000 0.000000 0.767569 Fe\n0.500000 0.000000 0.232431 Fe\n0.666667 0.333333 0.500000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.662855 Sn\n0.000000 0.000000 0.337145 Sn\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Dy",
"Fe",
"Sn",
"Ge"
],
"chemical_system": "Dy-Fe-Ge-Sn",
"density": 8.828372187609068,
"density_atomic": 0.061837727829694294,
"volume": 210.22764671759882,
"volume_molar": 9.738619078284092,
"formula_full": "Dy1 Fe6 Sn4 Ge2",
"formula_reduced": "DyFe6(Sn2Ge)2",
"formula_anonymous": "AB2C4D6",
"energy": -83.14313249,
"energy_per_atom": -6.395625576153846,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -83.14313249,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 11.7847839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.999000Z",
"spacegroup": 191
},
{
"id": "mp-1228775",
"created_at": "2022-09-04T14:48:03.728821Z",
"structure_string": "Ba6 W2 O12\n1.0\n6.163455 0.000000 0.000000\n0.014581 6.622626 0.000000\n0.010982 0.398219 8.942146\nBa W O\n6 2 12\ndirect\n0.487972 0.402335 0.954167 Ba\n0.004457 0.994459 0.478130 Ba\n0.989928 0.032130 0.006042 Ba\n0.498163 0.430363 0.491009 Ba\n0.994255 0.507852 0.229780 Ba\n0.491230 0.921500 0.738167 Ba\n0.497179 0.991408 0.240674 W\n0.990314 0.434675 0.724845 W\n0.473077 0.991575 0.021748 O\n0.745742 0.617501 0.729612 O\n0.341022 0.739169 0.269153 O\n0.219503 0.223884 0.726341 O\n0.036049 0.444026 0.944131 O\n0.945080 0.393396 0.510345 O\n0.776943 0.210603 0.767824 O\n0.512866 0.028899 0.456454 O\n0.659974 0.255001 0.210165 O\n0.201513 0.643442 0.679307 O\n0.221640 0.154375 0.239863 O\n0.779092 0.853403 0.243244 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"W",
"O"
],
"chemical_system": "Ba-O-W",
"density": 6.29469016462323,
"density_atomic": 0.05479409772730303,
"volume": 365.00281653573643,
"volume_molar": 10.990491694873302,
"formula_full": "Ba6 W2 O12",
"formula_reduced": "Ba3WO6",
"formula_anonymous": "AB3C6",
"energy": -154.10912158,
"energy_per_atom": -7.705456078999999,
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"updated_at": "2021-11-28T01:38:29.690000Z",
"spacegroup": 1
},
{
"id": "mp-1215043",
"created_at": "2022-09-04T14:48:03.890723Z",
"structure_string": "Ca6 Al12 O72\n1.0\n8.034306 -13.915827 0.000000\n8.034306 13.915827 0.000000\n0.000000 0.000000 9.065298\nCa Al O\n6 12 72\ndirect\n0.728798 0.247757 0.750000 Ca\n0.271202 0.752243 0.250000 Ca\n0.518960 0.271202 0.750000 Ca\n0.481040 0.728798 0.250000 Ca\n0.752243 0.481040 0.750000 Ca\n0.247757 0.518960 0.250000 Ca\n0.925882 0.482387 0.904632 Al\n0.074118 0.517613 0.095368 Al\n0.556505 0.074118 0.904632 Al\n0.074118 0.517613 0.404632 Al\n0.443495 0.925882 0.095368 Al\n0.925882 0.482387 0.595368 Al\n0.517613 0.443495 0.904632 Al\n0.443495 0.925882 0.404632 Al\n0.482387 0.556505 0.095368 Al\n0.556505 0.074118 0.595368 Al\n0.482387 0.556505 0.404632 Al\n0.517613 0.443495 0.595368 Al\n0.805489 0.385736 0.885515 O\n0.194511 0.614264 0.114485 O\n0.580247 0.194511 0.885515 O\n0.194511 0.614264 0.385515 O\n0.419753 0.805489 0.114485 O\n0.805489 0.385736 0.614485 O\n0.614264 0.419753 0.885515 O\n0.419753 0.805489 0.385515 O\n0.385736 0.580247 0.114485 O\n0.580247 0.194511 0.614485 O\n0.385736 0.580247 0.385515 O\n0.614264 0.419753 0.614485 O\n0.911881 0.234215 0.893665 O\n0.088119 0.765785 0.106335 O\n0.322334 0.088119 0.893665 O\n0.088119 0.765785 0.393665 O\n0.677666 0.911881 0.106335 O\n0.911881 0.234215 0.606335 O\n0.765785 0.677666 0.893665 O\n0.677666 0.911881 0.393665 O\n0.234215 0.322334 0.106335 O\n0.322334 0.088119 0.606335 O\n0.234215 0.322334 0.393665 O\n0.765785 0.677666 0.606335 O\n0.928485 0.550043 0.750000 O\n0.071515 0.449957 0.250000 O\n0.621559 0.071515 0.750000 O\n0.378441 0.928485 0.250000 O\n0.449957 0.378441 0.750000 O\n0.550043 0.621559 0.250000 O\n0.825602 0.189087 0.934971 O\n0.174398 0.810913 0.065029 O\n0.363484 0.174398 0.934971 O\n0.174398 0.810913 0.434971 O\n0.636516 0.825602 0.065029 O\n0.825602 0.189087 0.565029 O\n0.810913 0.636516 0.934971 O\n0.636516 0.825602 0.434971 O\n0.189087 0.363484 0.065029 O\n0.363484 0.174398 0.565029 O\n0.189087 0.363484 0.434971 O\n0.810913 0.636516 0.565029 O\n0.920178 0.004238 0.966475 O\n0.079822 0.995762 0.033525 O\n0.084061 0.079822 0.966475 O\n0.079822 0.995762 0.466475 O\n0.915939 0.920178 0.033525 O\n0.920178 0.004238 0.533525 O\n0.995762 0.915939 0.966475 O\n0.915939 0.920178 0.466475 O\n0.004238 0.084061 0.033525 O\n0.084061 0.079822 0.533525 O\n0.004238 0.084061 0.466475 O\n0.995762 0.915939 0.533525 O\n0.541573 0.564722 0.925148 O\n0.458427 0.435278 0.074852 O\n0.023149 0.458427 0.925148 O\n0.458427 0.435278 0.425148 O\n0.976851 0.541573 0.074852 O\n0.541573 0.564722 0.574852 O\n0.435278 0.976851 0.925148 O\n0.976851 0.541573 0.425148 O\n0.564722 0.023149 0.074852 O\n0.023149 0.458427 0.574852 O\n0.564722 0.023149 0.425148 O\n0.435278 0.976851 0.574852 O\n0.926291 0.299017 0.750000 O\n0.073709 0.700983 0.250000 O\n0.372727 0.073709 0.750000 O\n0.627273 0.926291 0.250000 O\n0.700983 0.627273 0.750000 O\n0.299017 0.372727 0.250000 O\n",
"nsites": 90,
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"elements": [
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"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 1.405880316852537,
"density_atomic": 0.04439898472308574,
"volume": 2027.0733792974215,
"volume_molar": 13.563690245531047,
"formula_full": "Ca6 Al12 O72",
"formula_reduced": "CaAl2O12",
"formula_anonymous": "AB2C12",
"energy": -497.61466472,
"energy_per_atom": -5.5290518302222225,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:27.572000Z",
"spacegroup": 176
},
{
"id": "mp-976868",
"created_at": "2022-09-04T14:48:03.906927Z",
"structure_string": "Ni2 H4 Se2 O10\n1.0\n-3.720352 3.589210 0.031005\n-3.486796 -0.001042 -7.161030\n-3.718607 -3.587418 0.029125\nNi H Se O\n2 4 2 10\ndirect\n0.500060 0.500084 0.999897 Ni\n0.499699 0.000139 0.000037 Ni\n0.992833 0.999533 0.728502 H\n0.771716 0.500327 0.507491 H\n0.228387 0.499520 0.492660 H\n0.007383 0.000466 0.271581 H\n0.190817 0.249962 0.309259 Se\n0.809107 0.750119 0.690664 Se\n0.433833 0.250321 0.065046 O\n0.566163 0.749664 0.934983 O\n0.135557 0.066780 0.174739 O\n0.325028 0.433317 0.364191 O\n0.674964 0.566591 0.635937 O\n0.864302 0.933398 0.825136 O\n0.247349 0.109834 0.633989 O\n0.865644 0.388868 0.255889 O\n0.134277 0.611124 0.744212 O\n0.752879 0.889954 0.365780 O\n",
"nsites": 18,
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"elements": [
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"density": 3.801530821904123,
"density_atomic": 0.09379691024406167,
"volume": 191.9039758683265,
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"formula_full": "Ni2 H4 Se2 O10",
"formula_reduced": "NiH2SeO5",
"formula_anonymous": "ABC2D5",
"energy": -101.99903981,
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"updated_at": "2021-11-28T01:38:21.968000Z",
"spacegroup": 15
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{
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