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{
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"results": [
{
"id": "mp-1204230",
"created_at": "2022-09-04T14:39:48.728886Z",
"structure_string": "Sr64 Ga32 O112\n1.0\n13.180000 0.000000 -0.157675\n0.000000 15.929532 0.000000\n-0.011654 0.000000 16.000319\nSr Ga O\n64 32 112\ndirect\n0.430606 0.128934 0.329416 Sr\n0.430606 0.871066 0.829416 Sr\n0.446741 0.126888 0.083695 Sr\n0.446741 0.873112 0.583695 Sr\n0.599719 0.988087 0.218245 Sr\n0.599719 0.011913 0.718245 Sr\n0.749331 0.115270 0.082694 Sr\n0.749331 0.884730 0.582694 Sr\n0.758189 0.357495 0.054112 Sr\n0.758189 0.642505 0.554112 Sr\n0.141668 0.109087 0.081145 Sr\n0.141668 0.890913 0.581145 Sr\n0.443186 0.370448 0.332904 Sr\n0.443186 0.629552 0.832904 Sr\n0.102355 0.122928 0.332100 Sr\n0.102355 0.877072 0.832100 Sr\n0.432111 0.384368 0.819853 Sr\n0.432111 0.615632 0.319853 Sr\n0.592646 0.479048 0.202603 Sr\n0.592646 0.520952 0.702603 Sr\n0.084438 0.348821 0.324737 Sr\n0.084438 0.651179 0.824737 Sr\n0.770926 0.620963 0.085923 Sr\n0.770926 0.379037 0.585923 Sr\n0.777932 0.336678 0.333548 Sr\n0.777932 0.663322 0.833548 Sr\n0.937819 0.497390 0.954597 Sr\n0.937819 0.502610 0.454597 Sr\n0.755408 0.402141 0.821788 Sr\n0.755408 0.597859 0.321788 Sr\n0.258590 0.252249 0.942882 Sr\n0.258590 0.747751 0.442882 Sr\n0.749923 0.172505 0.858352 Sr\n0.749923 0.827495 0.358352 Sr\n0.131993 0.370991 0.096773 Sr\n0.131993 0.629009 0.596773 Sr\n0.942651 0.233972 0.153025 Sr\n0.942651 0.766028 0.653025 Sr\n0.947173 0.256927 0.726636 Sr\n0.947173 0.743073 0.226636 Sr\n0.453340 0.869553 0.073309 Sr\n0.453340 0.130447 0.573309 Sr\n0.461041 0.625591 0.075401 Sr\n0.461041 0.374409 0.575401 Sr\n0.089340 0.366789 0.569543 Sr\n0.089340 0.633211 0.069543 Sr\n0.286713 0.252751 0.462039 Sr\n0.286713 0.747249 0.962039 Sr\n0.773240 0.880869 0.059959 Sr\n0.773240 0.119131 0.559959 Sr\n0.114496 0.103651 0.785589 Sr\n0.114496 0.896349 0.285589 Sr\n0.097630 0.432052 0.807531 Sr\n0.097630 0.567948 0.307531 Sr\n0.088206 0.879683 0.063548 Sr\n0.088206 0.120317 0.563548 Sr\n0.429451 0.125349 0.835818 Sr\n0.429451 0.874651 0.335818 Sr\n0.808278 0.888761 0.827225 Sr\n0.808278 0.111239 0.327225 Sr\n0.418469 0.383544 0.058772 Sr\n0.418469 0.616456 0.558772 Sr\n0.943815 0.037732 0.943500 Sr\n0.943815 0.962268 0.443500 Sr\n0.620846 0.245812 0.194052 Ga\n0.620846 0.754188 0.694052 Ga\n0.617432 0.017901 0.951389 Ga\n0.617432 0.982099 0.451389 Ga\n0.575496 0.254109 0.967603 Ga\n0.575496 0.745891 0.467603 Ga\n0.253854 0.265126 0.698289 Ga\n0.253854 0.734874 0.198289 Ga\n0.261142 0.000100 0.441413 Ga\n0.261142 -0.000100 0.941413 Ga\n0.963297 0.255414 0.940790 Ga\n0.963297 0.744586 0.440790 Ga\n0.250198 0.512417 0.962964 Ga\n0.250198 0.487583 0.462964 Ga\n0.274803 0.506707 0.192349 Ga\n0.274803 0.493293 0.692349 Ga\n0.912127 0.479626 0.193891 Ga\n0.912127 0.520374 0.693891 Ga\n0.919790 0.995904 0.189052 Ga\n0.919790 0.004096 0.689052 Ga\n0.611370 0.251663 0.466734 Ga\n0.611370 0.748337 0.966734 Ga\n0.261634 0.234830 0.204738 Ga\n0.261634 0.765170 0.704738 Ga\n0.627822 0.743726 0.198732 Ga\n0.627822 0.256273 0.698732 Ga\n0.291730 0.006712 0.207602 Ga\n0.291730 0.993288 0.707602 Ga\n0.952608 0.763425 0.940518 Ga\n0.952608 0.236575 0.440518 Ga\n0.621036 0.514552 0.955670 Ga\n0.621036 0.485448 0.455670 Ga\n0.763009 0.233518 0.189708 O\n0.763009 0.766482 0.689708 O\n0.602093 0.335758 0.263089 O\n0.602093 0.664242 0.763089 O\n0.559497 0.142632 0.208408 O\n0.559497 0.857368 0.708408 O\n0.577060 0.284264 0.083541 O\n0.577060 0.715736 0.583541 O\n0.759982 0.488302 0.961084 O\n0.759982 0.511698 0.461084 O\n0.118564 0.230218 0.208294 O\n0.118564 0.769782 0.708294 O\n0.120553 0.002621 0.957389 O\n0.120553 0.997379 0.457389 O\n0.597846 0.137212 0.972035 O\n0.597846 0.862788 0.472035 O\n0.600717 0.978135 0.059168 O\n0.600717 0.021865 0.559168 O\n0.270453 0.205307 0.797075 O\n0.270453 0.794693 0.297075 O\n0.533994 0.992365 0.864206 O\n0.533994 0.007635 0.364206 O\n0.100276 0.757835 0.950581 O\n0.100276 0.242165 0.450581 O\n0.082797 0.246650 0.005339 O\n0.082797 0.753350 0.505339 O\n0.445353 0.272932 0.931277 O\n0.445353 0.727068 0.431277 O\n0.170435 0.444461 0.236840 O\n0.170435 0.555539 0.736840 O\n0.951735 0.075495 0.104208 O\n0.951735 0.924505 0.604208 O\n0.974756 0.024095 0.294491 O\n0.974756 0.975905 0.794491 O\n0.264334 0.002560 0.322675 O\n0.264334 0.997440 0.822675 O\n0.305002 0.122359 0.184646 O\n0.305002 0.877641 0.684646 O\n0.946641 0.357752 0.881028 O\n0.946641 0.642248 0.381028 O\n0.417223 0.964862 0.188580 O\n0.417223 0.035138 0.688580 O\n0.959057 0.171963 0.855835 O\n0.959057 0.828037 0.355835 O\n0.119156 0.243855 0.663124 O\n0.119156 0.756145 0.163124 O\n0.311316 0.258875 0.308885 O\n0.311316 0.741125 0.808885 O\n0.767599 0.721536 0.219105 O\n0.767599 0.278464 0.719105 O\n0.932595 0.759636 0.823187 O\n0.932595 0.240364 0.323187 O\n0.777830 0.010670 0.196707 O\n0.777830 0.989330 0.696707 O\n0.971063 0.586406 0.173870 O\n0.971063 0.413594 0.673870 O\n0.114484 0.538035 0.936440 O\n0.114484 0.461965 0.436440 O\n0.926622 0.875204 0.967162 O\n0.926622 0.124796 0.467162 O\n0.407140 0.476356 0.209269 O\n0.407140 0.523644 0.709269 O\n0.852665 0.225414 0.008789 O\n0.852665 0.774586 0.508789 O\n0.722986 0.205803 0.420173 O\n0.722986 0.794197 0.920173 O\n0.680575 0.304486 0.915084 O\n0.680575 0.695514 0.415084 O\n0.936268 0.450283 0.306585 O\n0.936268 0.549717 0.806585 O\n0.770799 0.497180 0.184993 O\n0.770799 0.502820 0.684993 O\n0.565120 0.639693 0.206595 O\n0.565120 0.360307 0.706595 O\n0.477250 0.234189 0.440443 O\n0.477250 0.765811 0.940443 O\n0.346186 0.255354 0.612700 O\n0.346186 0.744646 0.112700 O\n0.944326 0.398483 0.111547 O\n0.944326 0.601517 0.611547 O\n0.943441 0.884254 0.160824 O\n0.943441 0.115746 0.660824 O\n0.312735 0.898149 0.477941 O\n0.312735 0.101851 0.977941 O\n0.295565 0.282548 0.103548 O\n0.295565 0.717452 0.603548 O\n0.624279 0.777794 0.083702 O\n0.624279 0.222206 0.583702 O\n0.255519 0.382060 0.731032 O\n0.255519 0.617940 0.231032 O\n0.564801 0.489186 0.853935 O\n0.564801 0.510814 0.353935 O\n0.591957 0.836062 0.261214 O\n0.591957 0.163938 0.761214 O\n0.341977 0.598047 0.954555 O\n0.341977 0.401953 0.454555 O\n0.283967 0.405655 0.928320 O\n0.283967 0.594345 0.428320 O\n0.555658 0.484746 0.052344 O\n0.555658 0.515254 0.552344 O\n0.236701 0.499841 0.080075 O\n0.236701 0.500159 0.580075 O\n0.170424 0.975233 0.160880 O\n0.170424 0.024767 0.660880 O\n0.630455 0.632299 0.973231 O\n0.630455 0.367701 0.473231 O\n0.758708 0.019571 0.933251 O\n0.758708 0.980429 0.433251 O\n0.911896 0.664823 0.994084 O\n0.911896 0.335177 0.494084 O\n0.314250 0.102225 0.470359 O\n0.314250 0.897775 0.970359 O\n",
"nsites": 208,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sr",
"density": 4.760645781069295,
"density_atomic": 0.06191844640883417,
"volume": 3359.2574113798137,
"volume_molar": 9.725923548270416,
"formula_full": "Sr64 Ga32 O112",
"formula_reduced": "Sr4Ga2O7",
"formula_anonymous": "A2B4C7",
"energy": -1352.44487413,
"energy_per_atom": -6.502138817932693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1275.50087413,
"band_gap": 2.9684000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.295000Z",
"spacegroup": 7
},
{
"id": "mp-1026509",
"created_at": "2022-09-04T14:40:01.787193Z",
"structure_string": "Ba1 Mg14 B1\n1.0\n6.464850 0.000000 0.000000\n-3.232425 5.598724 0.000000\n0.000000 0.000000 10.508374\nBa Mg B\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ba\n0.179094 0.839547 0.125000 Mg\n0.154830 0.827415 0.625000 Mg\n0.660453 0.320906 0.125000 Mg\n0.672585 0.345170 0.625000 Mg\n0.660453 0.839547 0.125000 Mg\n0.672585 0.827415 0.625000 Mg\n0.330088 0.169912 0.403144 Mg\n0.330088 0.169912 0.846856 Mg\n0.330088 0.660177 0.403144 Mg\n0.330088 0.660177 0.846856 Mg\n0.839823 0.169912 0.403144 Mg\n0.839823 0.169912 0.846856 Mg\n0.833333 0.666667 0.364753 Mg\n0.833333 0.666667 0.885247 Mg\n0.166667 0.333333 0.625000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"B"
],
"chemical_system": "B-Ba-Mg",
"density": 2.1323025875120742,
"density_atomic": 0.04206655527132239,
"volume": 380.34966012316966,
"volume_molar": 14.31574494549929,
"formula_full": "Ba1 Mg14 B1",
"formula_reduced": "BaMg14B",
"formula_anonymous": "ABC14",
"energy": -26.773987,
"energy_per_atom": -1.6733741875,
"energy_above_hull": null,
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"energy_uncorrected": -26.773987,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.225000Z",
"spacegroup": 187
},
{
"id": "mp-1519157",
"created_at": "2022-09-04T14:39:49.209572Z",
"structure_string": "Sr2 Ca2 La2 Bi2 O12\n1.0\n5.906780 -0.004194 -0.000231\n0.004412 6.128797 -0.004528\n0.012661 0.006124 8.516571\nSr Ca La Bi O\n2 2 2 2 12\ndirect\n0.988102 0.049643 0.248279 Sr\n0.488090 0.450354 0.748270 Sr\n0.501552 0.006160 0.999684 Ca\n0.001542 0.493841 0.499681 Ca\n0.518695 0.560504 0.248721 La\n0.018696 0.939496 0.748704 La\n0.001499 0.497716 0.999887 Bi\n0.501535 0.002236 0.499861 Bi\n0.169547 0.200592 0.936984 O\n0.306876 0.717708 0.563314 O\n0.806885 0.782289 0.063316 O\n0.669551 0.299426 0.436979 O\n0.287863 0.696336 0.944518 O\n0.201005 0.179367 0.561218 O\n0.700981 0.320645 0.061191 O\n0.787827 0.803696 0.444514 O\n0.398041 0.946096 0.260922 O\n0.126816 0.456699 0.236506 O\n0.626844 0.043298 0.736524 O\n0.898055 0.553899 0.760928 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ca",
"La",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-La-O-Sr",
"density": 6.1569416859238215,
"density_atomic": 0.06486922562347773,
"volume": 308.31260598186515,
"volume_molar": 9.28350955652605,
"formula_full": "Sr2 Ca2 La2 Bi2 O12",
"formula_reduced": "SrCaLaBiO6",
"formula_anonymous": "ABCDE6",
"energy": -141.24689321,
"energy_per_atom": -7.0623446605,
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"band_gap": 2.0516,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.994000Z",
"spacegroup": 7
},
{
"id": "mp-1202323",
"created_at": "2022-09-04T14:39:44.992316Z",
"structure_string": "Si16 H144 C52\n1.0\n13.229814 0.000000 0.000000\n0.000000 13.229814 0.000000\n0.000000 0.000000 13.229814\nSi H C\n16 144 52\ndirect\n0.911740 0.911740 0.911740 Si\n0.088260 0.411740 0.588260 Si\n0.411740 0.588260 0.088260 Si\n0.588260 0.088260 0.411740 Si\n0.997910 0.942131 0.131036 Si\n0.868964 0.497910 0.557869 Si\n0.442131 0.368964 0.002090 Si\n0.497910 0.557869 0.868964 Si\n0.368964 0.002090 0.442131 Si\n0.942131 0.131036 0.997910 Si\n0.002090 0.442131 0.368964 Si\n0.131036 0.997910 0.942131 Si\n0.557869 0.868964 0.497910 Si\n0.502090 0.057869 0.631036 Si\n0.631036 0.502090 0.057869 Si\n0.057869 0.631036 0.502090 Si\n0.927543 0.007211 0.747083 H\n0.252917 0.427543 0.492789 H\n0.507211 0.752917 0.072457 H\n0.427543 0.492789 0.252917 H\n0.752917 0.072457 0.507211 H\n0.007211 0.747083 0.927543 H\n0.072457 0.507211 0.752917 H\n0.747083 0.927543 0.007211 H\n0.492789 0.252917 0.427543 H\n0.572457 0.992789 0.247083 H\n0.247083 0.572457 0.992789 H\n0.992789 0.247083 0.572457 H\n0.884804 0.881134 0.729443 H\n0.270557 0.384804 0.618866 H\n0.381134 0.770557 0.115196 H\n0.384804 0.618866 0.270557 H\n0.770557 0.115196 0.381134 H\n0.881134 0.729443 0.884804 H\n0.115196 0.381134 0.770557 H\n0.729443 0.884804 0.881134 H\n0.618866 0.270557 0.384804 H\n0.615196 0.118866 0.229443 H\n0.229443 0.615196 0.118866 H\n0.118866 0.229443 0.615196 H\n0.014657 0.905144 0.750784 H\n0.249216 0.514657 0.594856 H\n0.405144 0.749216 0.985343 H\n0.514657 0.594856 0.249216 H\n0.749216 0.985343 0.405144 H\n0.905144 0.750784 0.014657 H\n0.985343 0.405144 0.749216 H\n0.750784 0.014657 0.905144 H\n0.594856 0.249216 0.514657 H\n0.485343 0.094856 0.250784 H\n0.250784 0.485343 0.094856 H\n0.094856 0.250784 0.485343 H\n0.165416 0.848176 0.127361 H\n0.872639 0.665416 0.651824 H\n0.348176 0.372639 0.834584 H\n0.665416 0.651824 0.872639 H\n0.372639 0.834584 0.348176 H\n0.848176 0.127361 0.165416 H\n0.834584 0.348176 0.372639 H\n0.127361 0.165416 0.848176 H\n0.651824 0.872639 0.665416 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},
{
"id": "mp-972199",
"created_at": "2022-09-04T14:39:49.648483Z",
"structure_string": "Cs2 Tb2 S4\n1.0\n2.059751 -3.567594 0.000000\n2.059751 3.567594 0.000000\n0.000000 0.000000 16.084958\nCs Tb S\n2 2 4\ndirect\n0.333333 0.666667 0.250000 Cs\n0.666667 0.333333 0.750000 Cs\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.333333 0.666667 0.591694 S\n0.666667 0.333333 0.091694 S\n0.666667 0.333333 0.408306 S\n0.333333 0.666667 0.908306 S\n",
"nsites": 8,
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"elements": [
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"Tb",
"S"
],
"chemical_system": "Cs-S-Tb",
"density": 5.000819685316132,
"density_atomic": 0.03384152402176052,
"volume": 236.39597303170802,
"volume_molar": 17.795122808676368,
"formula_full": "Cs2 Tb2 S4",
"formula_reduced": "CsTbS2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:33.981000Z",
"spacegroup": 194
},
{
"id": "mp-1221792",
"created_at": "2022-09-04T14:39:45.150328Z",
"structure_string": "Mn4 Cd8 Te4 O24\n1.0\n4.599312 2.685415 3.720667\n-9.208621 5.326427 7.486065\n-0.021886 -5.313622 3.706690\nMn Cd Te O\n4 8 4 24\ndirect\n0.564425 0.525952 0.746585 Mn\n0.048613 0.874718 0.562224 Mn\n0.564442 0.026056 0.746477 Mn\n0.048738 0.374636 0.562239 Mn\n0.749091 0.282858 0.052013 Cd\n0.749097 0.782857 0.052008 Cd\n0.437946 0.475313 0.253735 Cd\n0.437935 0.975300 0.253712 Cd\n0.951401 0.125841 0.437973 Cd\n0.951373 0.625834 0.437999 Cd\n0.252754 0.217800 0.950645 Cd\n0.252744 0.717809 0.950621 Cd\n0.501913 0.252590 0.506813 Te\n0.501911 0.752598 0.506831 Te\n0.000432 0.498071 0.994583 Te\n0.000421 0.998091 0.994577 Te\n0.915780 0.017777 0.704316 O\n0.915767 0.517699 0.704224 O\n0.041685 0.354762 0.908262 O\n0.041672 0.854773 0.908259 O\n0.708356 0.464293 0.032759 O\n0.708356 0.964316 0.032741 O\n0.074583 0.470040 0.284849 O\n0.074578 0.970057 0.284836 O\n0.958015 0.142004 0.077853 O\n0.957996 0.641983 0.077855 O\n0.288542 0.035509 0.944453 O\n0.288544 0.535504 0.944456 O\n0.437425 0.396240 0.578362 O\n0.437395 0.896269 0.578520 O\n0.790961 0.285628 0.444553 O\n0.790922 0.785623 0.444464 O\n0.565243 0.209996 0.792074 O\n0.565241 0.709999 0.792082 O\n0.564101 0.107398 0.445043 O\n0.564112 0.607396 0.445049 O\n0.210042 0.226286 0.565831 O\n0.210039 0.726292 0.565837 O\n0.438681 0.286915 0.217182 O\n0.438727 0.786915 0.217106 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Cd-Mn-O-Te",
"density": 6.106940138357121,
"density_atomic": 0.07306324077918533,
"volume": 547.4709248237375,
"volume_molar": 8.242367428239813,
"formula_full": "Mn4 Cd8 Te4 O24",
"formula_reduced": "MnCd2TeO6",
"formula_anonymous": "ABC2D6",
"energy": -241.91972835,
"energy_per_atom": -6.04799320875,
"energy_above_hull": null,
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"energy_uncorrected": -218.75972835,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:29.540000Z",
"spacegroup": 1
},
{
"id": "mp-1233698",
"created_at": "2022-09-04T14:39:45.710378Z",
"structure_string": "Tb4 Mg1 P4 O16\n1.0\n-0.446854 0.303654 6.344829\n8.012613 -0.018496 -2.061803\n0.073487 6.625421 0.331615\nTb Mg P O\n4 1 4 16\ndirect\n0.377033 0.134153 0.724095 Tb\n0.971199 0.745942 0.944397 Tb\n0.588897 0.891748 0.292072 Tb\n0.008007 0.285375 0.017376 Tb\n0.277500 0.495828 0.455763 Mg\n0.934295 0.212318 0.582701 P\n0.426386 0.711707 0.820538 P\n0.084280 0.790626 0.417503 P\n0.563840 0.321855 0.171330 P\n0.003802 0.323775 0.374320 O\n0.605994 0.729646 0.967602 O\n0.974017 0.694469 0.613085 O\n0.386620 0.309071 0.020686 O\n0.047144 0.033375 0.920117 O\n0.495127 0.688402 0.594542 O\n0.911350 0.813863 0.281207 O\n0.469480 0.344310 0.390295 O\n0.756328 0.040026 0.529814 O\n0.210680 0.561208 0.883182 O\n0.267144 0.963482 0.452054 O\n0.780042 0.466296 0.101599 O\n0.781920 0.282675 0.741642 O\n0.357505 0.875928 0.851564 O\n0.227175 0.691465 0.291024 O\n0.629655 0.152458 0.154084 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Tb",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-O-P-Tb",
"density": 5.234543586294164,
"density_atomic": 0.07578470386737851,
"volume": 329.88187225418767,
"volume_molar": 7.946380275548227,
"formula_full": "Tb4 Mg1 P4 O16",
"formula_reduced": "Tb4Mg(PO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -202.62127264,
"energy_per_atom": -8.1048509056,
"energy_above_hull": null,
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"energy_uncorrected": -191.62927264,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.114000Z",
"spacegroup": 1
}
]
}