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{
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{
"id": "mp-2589",
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"structure_string": "Mg4 O8\n1.0\n4.898159 0.000000 0.000000\n0.000000 4.898159 0.000000\n0.000000 0.000000 4.898159\nMg O\n4 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.411212 0.088788 0.911212 O\n0.088788 0.911212 0.411212 O\n0.911212 0.411212 0.088788 O\n0.588788 0.588788 0.588788 O\n0.411212 0.411212 0.411212 O\n0.088788 0.588788 0.911212 O\n0.911212 0.088788 0.588788 O\n0.588788 0.911212 0.088788 O\n",
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"spacegroup": 205
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{
"id": "mp-765474",
"created_at": "2022-09-04T14:46:42.397512Z",
"structure_string": "Li4 Ni6 P8 O28\n1.0\n-2.760210 6.410052 0.160633\n-4.702271 1.456051 7.201440\n6.326015 1.718054 6.912527\nLi Ni P O\n4 6 8 28\ndirect\n0.005108 0.009896 0.678349 Li\n0.005028 0.509905 0.178425 Li\n0.995015 0.490007 0.821681 Li\n0.994992 0.989940 0.321574 Li\n0.999713 0.500220 0.499976 Ni\n0.487542 0.328077 0.998293 Ni\n0.512415 0.672029 0.001633 Ni\n0.000139 0.999864 0.999892 Ni\n0.487604 0.828259 0.498283 Ni\n0.512656 0.172026 0.501879 Ni\n0.719939 0.856476 0.796386 P\n0.719956 0.356478 0.296377 P\n0.280078 0.643501 0.703607 P\n0.280034 0.143525 0.203616 P\n0.296412 0.151222 0.786697 P\n0.296421 0.651214 0.286720 P\n0.703583 0.348776 0.713338 P\n0.703503 0.848759 0.213282 P\n0.267479 0.235048 0.616119 O\n0.267495 0.735036 0.116122 O\n0.732514 0.264922 0.883905 O\n0.732485 0.764949 0.383883 O\n0.655063 0.913430 0.624249 O\n0.655053 0.413390 0.124243 O\n0.344961 0.586590 0.875748 O\n0.344941 0.086665 0.375740 O\n0.288714 0.779799 0.368888 O\n0.288629 0.279814 0.868854 O\n0.711275 0.720165 0.131109 O\n0.711427 0.220143 0.631182 O\n0.915590 0.878559 0.849546 O\n0.915549 0.378613 0.349568 O\n0.084439 0.621430 0.650450 O\n0.084446 0.121374 0.150432 O\n0.529018 0.989177 0.849762 O\n0.529023 0.489158 0.349771 O\n0.470974 0.510792 0.650232 O\n0.470952 0.010820 0.150226 O\n0.268070 0.828626 0.633779 O\n0.268042 0.328635 0.133759 O\n0.731942 0.671367 0.866208 O\n0.731958 0.171364 0.366221 O\n0.852262 0.436737 0.671107 O\n0.852192 0.936678 0.170986 O\n0.147685 0.063263 0.828943 O\n0.147684 0.563281 0.328959 O\n",
"nsites": 46,
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"elements": [
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"P",
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],
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"density_atomic": 0.0912758499993641,
"volume": 503.96682145737867,
"volume_molar": 6.597737254752441,
"formula_full": "Li4 Ni6 P8 O28",
"formula_reduced": "Li2Ni3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -331.98145514,
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"updated_at": "2021-11-28T01:37:43.830000Z",
"spacegroup": 2
},
{
"id": "mp-1522310",
"created_at": "2022-09-04T14:46:52.966019Z",
"structure_string": "K1 Nd1 Hf2 O6\n1.0\n0.000000 -4.121993 -4.121993\n4.121993 0.000000 -4.121993\n4.121993 -4.121993 0.000000\nK Nd Hf O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
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"elements": [
"K",
"Nd",
"Hf",
"O"
],
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"density": 7.5434614173571655,
"density_atomic": 0.07139178727927907,
"volume": 140.07213408008383,
"volume_molar": 8.43534107983858,
"formula_full": "K1 Nd1 Hf2 O6",
"formula_reduced": "KNdHf2O6",
"formula_anonymous": "ABC2D6",
"energy": -90.92661298,
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"updated_at": "2021-11-28T01:37:41.234000Z",
"spacegroup": 225
},
{
"id": "mp-7378",
"created_at": "2022-09-04T14:46:53.263654Z",
"structure_string": "Na4 Cd4 As4\n1.0\n4.518867 0.000000 0.000000\n0.000000 7.649481 0.000000\n0.000000 0.000000 8.179012\nNa Cd As\n4 4 4\ndirect\n0.250000 0.518482 0.673459 Na\n0.750000 0.481518 0.326541 Na\n0.250000 0.018482 0.826541 Na\n0.750000 0.981518 0.173459 Na\n0.750000 0.849979 0.574413 Cd\n0.750000 0.349979 0.925587 Cd\n0.250000 0.650021 0.074413 Cd\n0.250000 0.150021 0.425587 Cd\n0.250000 0.778548 0.390785 As\n0.750000 0.721452 0.890785 As\n0.750000 0.221452 0.609215 As\n0.250000 0.278548 0.109215 As\n",
"nsites": 12,
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"elements": [
"Na",
"Cd",
"As"
],
"chemical_system": "As-Cd-Na",
"density": 4.941197116592015,
"density_atomic": 0.042444250705960605,
"volume": 282.7238035872499,
"volume_molar": 14.188354511708432,
"formula_full": "Na4 Cd4 As4",
"formula_reduced": "NaCdAs",
"formula_anonymous": "ABC",
"energy": -32.1561912,
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"updated_at": "2021-11-28T01:37:39.379000Z",
"spacegroup": 62
},
{
"id": "mp-1199706",
"created_at": "2022-09-04T14:46:52.366191Z",
"structure_string": "Na16 Si16 H72 O76\n1.0\n9.649586 0.000000 -2.492869\n0.000000 12.518145 0.000000\n0.036140 0.000000 14.982949\nNa Si H O\n16 16 72 76\ndirect\n0.042389 0.876014 0.565848 Na\n0.957611 0.376014 0.934152 Na\n0.957611 0.123986 0.434152 Na\n0.042389 0.623986 0.065848 Na\n0.764153 0.640695 0.557178 Na\n0.235847 0.140695 0.942822 Na\n0.235847 0.359305 0.442822 Na\n0.764153 0.859305 0.057178 Na\n0.308002 0.605634 0.572016 Na\n0.691998 0.105634 0.927984 Na\n0.691998 0.394366 0.427984 Na\n0.308002 0.894366 0.072016 Na\n0.480401 0.877402 0.551694 Na\n0.519599 0.377402 0.948306 Na\n0.519599 0.122598 0.448306 Na\n0.480401 0.622598 0.051694 Na\n0.593581 0.678257 0.732411 Si\n0.406419 0.178257 0.767589 Si\n0.406419 0.321743 0.267589 Si\n0.593581 0.821743 0.232411 Si\n0.855134 0.819433 0.737334 Si\n0.144866 0.319433 0.762666 Si\n0.144866 0.180567 0.262666 Si\n0.855134 0.680567 0.237334 Si\n0.340891 0.828925 0.734864 Si\n0.659109 0.328925 0.765136 Si\n0.659109 0.171075 0.265136 Si\n0.340891 0.671075 0.234864 Si\n0.100062 0.668876 0.739444 Si\n0.899938 0.168876 0.760556 Si\n0.899938 0.331124 0.260556 Si\n0.100062 0.831124 0.239444 Si\n0.002805 0.088060 0.620297 H\n0.997195 0.588060 0.879703 H\n0.997195 0.911940 0.379703 H\n0.002805 0.411940 0.120297 H\n0.163453 0.086121 0.621381 H\n0.836547 0.586121 0.878619 H\n0.836547 0.913879 0.378619 H\n0.163453 0.413879 0.121381 H\n0.661925 0.831121 0.438215 H\n0.338075 0.331121 0.061785 H\n0.338075 0.168879 0.561785 H\n0.661925 0.668879 0.938215 H\n0.743974 0.855028 0.541814 H\n0.256026 0.355028 0.958186 H\n0.256026 0.144972 0.458186 H\n0.743974 0.644972 0.041814 H\n0.029229 0.647136 0.545784 H\n0.970771 0.147136 0.954216 H\n0.970771 0.352864 0.454216 H\n0.029229 0.852864 0.045784 H\n0.955304 0.678033 0.441352 H\n0.044696 0.178033 0.058648 H\n0.044696 0.321967 0.558648 H\n0.955304 0.821967 0.941352 H\n0.256092 0.786801 0.429464 H\n0.743908 0.286801 0.070536 H\n0.743908 0.213199 0.570536 H\n0.256092 0.713199 0.929464 H\n0.368908 0.702507 0.424546 H\n0.631092 0.202507 0.075454 H\n0.631092 0.297493 0.575454 H\n0.368908 0.797493 0.924546 H\n0.859242 0.978552 0.658720 H\n0.140758 0.478552 0.841280 H\n0.140758 0.021448 0.341280 H\n0.859242 0.521448 0.158720 H\n0.593540 0.518860 0.656011 H\n0.406460 0.018860 0.843989 H\n0.406460 0.481140 0.343989 H\n0.593540 0.981140 0.156011 H\n0.912774 0.427031 0.619985 H\n0.087226 0.927031 0.880015 H\n0.087226 0.572969 0.380015 H\n0.912774 0.072969 0.119985 H\n0.755896 0.427858 0.621918 H\n0.244104 0.927858 0.878082 H\n0.244104 0.572142 0.378082 H\n0.755896 0.072142 0.121918 H\n0.338648 0.993111 0.662980 H\n0.661352 0.493111 0.837020 H\n0.661352 0.006889 0.337020 H\n0.338648 0.506889 0.162980 H\n0.105446 0.507363 0.662718 H\n0.894554 0.007363 0.837282 H\n0.894554 0.492637 0.337282 H\n0.105446 0.992637 0.162718 H\n0.677480 0.068109 0.630682 H\n0.322520 0.568109 0.869318 H\n0.322520 0.931891 0.369318 H\n0.677480 0.431891 0.130682 H\n0.518445 0.075045 0.632980 H\n0.481555 0.575045 0.867020 H\n0.481555 0.924955 0.367020 H\n0.518445 0.424955 0.132980 H\n0.425060 0.397584 0.625757 H\n0.574940 0.897584 0.874243 H\n0.574940 0.602416 0.374242 H\n0.425060 0.102416 0.125757 H\n0.264582 0.396321 0.629441 H\n0.735418 0.896321 0.870559 H\n0.735418 0.603679 0.370559 H\n0.264582 0.103679 0.129441 H\n0.071267 0.060922 0.587311 O\n0.928733 0.560922 0.912689 O\n0.928733 0.939078 0.412689 O\n0.071267 0.439078 0.087311 O\n0.671385 0.809692 0.503884 O\n0.328615 0.309692 0.996116 O\n0.328615 0.190308 0.496116 O\n0.671385 0.690308 0.003884 O\n0.974610 0.703238 0.506734 O\n0.025390 0.203238 0.993266 O\n0.025390 0.296762 0.493266 O\n0.974610 0.796762 0.006734 O\n0.331536 0.744781 0.469640 O\n0.668464 0.244781 0.030360 O\n0.668464 0.255219 0.530360 O\n0.331536 0.755219 0.969640 O\n0.397940 0.882248 0.834912 O\n0.602060 0.382248 0.665088 O\n0.602060 0.117752 0.165088 O\n0.397940 0.617752 0.334912 O\n0.910547 0.878852 0.834662 O\n0.089453 0.378852 0.665338 O\n0.089453 0.121148 0.165338 O\n0.910547 0.621148 0.334662 O\n0.149484 0.613931 0.839391 O\n0.850516 0.113931 0.660609 O\n0.850516 0.386069 0.160609 O\n0.149484 0.886069 0.339391 O\n0.639960 0.616632 0.829361 O\n0.360040 0.116632 0.670639 O\n0.360040 0.383368 0.170639 O\n0.639960 0.883368 0.329361 O\n0.865594 0.898906 0.649880 O\n0.134406 0.398906 0.850120 O\n0.134406 0.101094 0.350120 O\n0.865594 0.601094 0.149880 O\n0.936358 0.709091 0.718817 O\n0.063642 0.209091 0.781183 O\n0.063642 0.290909 0.281183 O\n0.936358 0.790909 0.218817 O\n0.434695 0.728223 0.711378 O\n0.565305 0.228223 0.788622 O\n0.565305 0.271777 0.288622 O\n0.434695 0.771777 0.211378 O\n0.585931 0.597917 0.642765 O\n0.414069 0.097917 0.857235 O\n0.414069 0.402083 0.357235 O\n0.585931 0.902083 0.142765 O\n0.691933 0.781203 0.721422 O\n0.308067 0.281203 0.778578 O\n0.308067 0.218797 0.278578 O\n0.691933 0.718797 0.221422 O\n0.183965 0.777810 0.722638 O\n0.816035 0.277810 0.777362 O\n0.816035 0.222190 0.277362 O\n0.183965 0.722190 0.222638 O\n0.822070 0.459356 0.589754 O\n0.177930 0.959356 0.910246 O\n0.177930 0.540644 0.410246 O\n0.822070 0.040644 0.089754 O\n0.324806 0.913208 0.648029 O\n0.675194 0.413208 0.851971 O\n0.675194 0.086792 0.351971 O\n0.324806 0.586792 0.148029 O\n0.116944 0.587604 0.654771 O\n0.883056 0.087604 0.845229 O\n0.883056 0.412396 0.345229 O\n0.116944 0.912396 0.154771 O\n0.583723 0.039138 0.602572 O\n0.416277 0.539138 0.897428 O\n0.416277 0.960862 0.397428 O\n0.583723 0.460862 0.102572 O\n0.329866 0.422884 0.594691 O\n0.670134 0.922884 0.905309 O\n0.670134 0.577116 0.405309 O\n0.329866 0.077116 0.094691 O\n",
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"H",
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],
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"density_atomic": 0.09939304723281733,
"volume": 1810.9918652395243,
"volume_molar": 6.0589155153818695,
"formula_full": "Na16 Si16 H72 O76",
"formula_reduced": "Na4Si4H18O19",
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"energy": -1073.61924193,
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"spacegroup": 14
},
{
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"volume_molar": 9.326687955145816,
"formula_full": "C4 O8",
"formula_reduced": "CO2",
"formula_anonymous": "AB2",
"energy": -97.5305599,
"energy_per_atom": -8.127546658333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.0345599,
"band_gap": 6.4314,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.916000Z",
"spacegroup": 92
}
]
}