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{
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{
"id": "mp-771148",
"created_at": "2022-09-04T14:47:04.104869Z",
"structure_string": "Li4 Mn3 Cr5 O16\n1.0\n2.923148 5.069547 0.000000\n-2.923148 5.069547 0.000000\n0.000000 0.086259 9.450303\nLi Mn Cr O\n4 3 5 16\ndirect\n0.670248 0.670248 0.892344 Li\n0.996811 0.996811 0.998749 Li\n0.999295 0.999295 0.496114 Li\n0.335731 0.335731 0.391546 Li\n0.829860 0.829860 0.215278 Mn\n0.661959 0.169291 0.714434 Mn\n0.169291 0.661959 0.714434 Mn\n0.830294 0.337652 0.211159 Cr\n0.663256 0.663256 0.486603 Cr\n0.337652 0.830294 0.211159 Cr\n0.168851 0.168851 0.713908 Cr\n0.331708 0.331708 0.986138 Cr\n0.832480 0.322596 0.600503 O\n0.520708 0.520708 0.338702 O\n0.672654 0.672654 0.103905 O\n0.995037 0.995037 0.310014 O\n0.995120 0.995120 0.811530 O\n0.322596 0.832480 0.600503 O\n0.961619 0.521742 0.338299 O\n0.521742 0.961619 0.338299 O\n0.164341 0.164341 0.103214 O\n0.837680 0.837680 0.603825 O\n0.486502 0.039465 0.839330 O\n0.039465 0.486502 0.839330 O\n0.338907 0.338907 0.607697 O\n0.672081 0.162631 0.101919 O\n0.481889 0.481889 0.837035 O\n0.162631 0.672081 0.101919 O\n",
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"formula_full": "Li4 Mn3 Cr5 O16",
"formula_reduced": "Li4Mn3Cr5O16",
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"spacegroup": 8
},
{
"id": "mp-1042494",
"created_at": "2022-09-04T14:47:04.105396Z",
"structure_string": "Ba1 Al1 Co1 Cu1 O5\n1.0\n3.716445 0.000000 0.000000\n0.000000 3.716445 0.000000\n0.000000 0.000000 8.131251\nBa Al Co Cu O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.029088 Ba\n0.000000 0.000000 0.492840 Al\n0.500000 0.500000 0.696216 Co\n0.500000 0.500000 0.289227 Cu\n0.000000 0.500000 0.596886 O\n0.500000 0.000000 0.596886 O\n0.000000 0.500000 0.285178 O\n0.500000 0.000000 0.285178 O\n0.500000 0.500000 0.916420 O\n",
"nsites": 9,
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],
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"density_atomic": 0.08013638035362865,
"volume": 112.30854151740424,
"volume_molar": 7.514864950756803,
"formula_full": "Ba1 Al1 Co1 Cu1 O5",
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"formula_anonymous": "ABCDE5",
"energy": -58.72671217,
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"updated_at": "2021-11-28T01:37:55.278000Z",
"spacegroup": 99
},
{
"id": "mp-867825",
"created_at": "2022-09-04T14:47:04.106008Z",
"structure_string": "Li4 Mn4 P8 O32\n1.0\n4.801218 0.000000 -0.060090\n0.000000 17.059082 0.000000\n-0.408249 0.000000 6.604364\nLi Mn P O\n4 4 8 32\ndirect\n0.213794 0.884927 0.500522 Li\n0.286206 0.384927 0.999478 Li\n0.713794 0.615073 0.000522 Li\n0.786206 0.115073 0.499478 Li\n0.205581 0.869762 0.012245 Mn\n0.294419 0.369762 0.487755 Mn\n0.705581 0.630238 0.512245 Mn\n0.794419 0.130238 0.987755 Mn\n0.172920 0.712188 0.270746 P\n0.225785 0.534347 0.725952 P\n0.274215 0.034347 0.774048 P\n0.327080 0.212188 0.229254 P\n0.672920 0.787812 0.770746 P\n0.725785 0.965653 0.225952 P\n0.774215 0.465653 0.274048 P\n0.827080 0.287812 0.729254 P\n0.010272 0.192462 0.187040 O\n0.021561 0.692871 0.465339 O\n0.059387 0.671641 0.077930 O\n0.119285 0.070473 0.946188 O\n0.081061 0.434434 0.287561 O\n0.148496 0.052338 0.556738 O\n0.137047 0.803509 0.244139 O\n0.216429 0.443085 0.705695 O\n0.283571 0.943085 0.794305 O\n0.351504 0.552338 0.943262 O\n0.380715 0.570473 0.553812 O\n0.362953 0.303509 0.255861 O\n0.418939 0.934434 0.212439 O\n0.440613 0.171641 0.422070 O\n0.510272 0.307538 0.687040 O\n0.478439 0.192871 0.034661 O\n0.521561 0.807129 0.965339 O\n0.489728 0.692462 0.312960 O\n0.559387 0.828359 0.577930 O\n0.581061 0.065566 0.787561 O\n0.637047 0.696491 0.744139 O\n0.619285 0.429527 0.446188 O\n0.648496 0.447662 0.056738 O\n0.716429 0.056915 0.205695 O\n0.783571 0.556915 0.294305 O\n0.862953 0.196491 0.755861 O\n0.851504 0.947662 0.443262 O\n0.918939 0.565566 0.712439 O\n0.880715 0.929527 0.053812 O\n0.940613 0.328359 0.922070 O\n0.978439 0.307129 0.534661 O\n0.989728 0.807538 0.812960 O\n",
"nsites": 48,
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"elements": [
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"P",
"O"
],
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"density": 3.0945706175555854,
"density_atomic": 0.08880537976263701,
"volume": 540.5077950040476,
"volume_molar": 6.781279215399166,
"formula_full": "Li4 Mn4 P8 O32",
"formula_reduced": "LiMn(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -355.12914036,
"energy_per_atom": -7.3985237575000005,
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"updated_at": "2021-11-28T01:37:57.709000Z",
"spacegroup": 14
},
{
"id": "mp-1232986",
"created_at": "2022-09-04T14:47:11.403389Z",
"structure_string": "Li1 Tb2 P2 O8\n1.0\n5.585680 -0.117752 -1.495487\n-3.385621 4.755052 -1.923880\n0.211122 -0.139543 6.140866\nLi Tb P O\n1 2 2 8\ndirect\n0.000000 0.259572 0.259572 Li\n0.179864 0.879476 0.276196 Tb\n0.820136 0.096331 0.699611 Tb\n0.377762 0.616809 0.763449 P\n0.622238 0.385687 0.239048 P\n0.764193 0.356664 0.048953 O\n0.716772 0.822132 0.934256 O\n0.312364 0.709909 0.564760 O\n0.789603 0.718473 0.408660 O\n0.283228 0.217485 0.105361 O\n0.210397 0.619056 0.928869 O\n0.235807 0.284760 0.592470 O\n0.687636 0.252396 0.397546 O\n",
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"elements": [
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"O"
],
"chemical_system": "Li-O-P-Tb",
"density": 5.342185944254862,
"density_atomic": 0.08125124822342997,
"volume": 159.9975419977765,
"volume_molar": 7.411751685881705,
"formula_full": "Li1 Tb2 P2 O8",
"formula_reduced": "LiTb2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -101.77356583,
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"spacegroup": 5
},
{
"id": "mp-863417",
"created_at": "2022-09-04T14:47:04.501637Z",
"structure_string": "Co4 Ni8 O16\n1.0\n5.876057 0.000000 0.000000\n0.000000 5.040460 0.000000\n0.000000 4.690699 9.497526\nCo Ni O\n4 8 16\ndirect\n0.357289 0.205500 0.028527 Co\n0.857289 0.794500 0.471473 Co\n0.142711 0.205500 0.528527 Co\n0.642711 0.794500 0.971473 Co\n0.369732 0.781997 0.470416 Ni\n0.880202 0.492153 0.751793 Ni\n0.869732 0.218003 0.029584 Ni\n0.380202 0.507847 0.748207 Ni\n0.619798 0.492153 0.251793 Ni\n0.130268 0.781997 0.970416 Ni\n0.119798 0.507847 0.248207 Ni\n0.630268 0.218003 0.529584 Ni\n0.632871 0.050817 0.375401 O\n0.378100 0.476666 0.113075 O\n0.132684 0.497541 0.887268 O\n0.110774 0.062717 0.384733 O\n0.610774 0.937283 0.115267 O\n0.632684 0.502459 0.612732 O\n0.878100 0.523334 0.386925 O\n0.132871 0.949183 0.124599 O\n0.867129 0.050817 0.875401 O\n0.121900 0.476666 0.613075 O\n0.367316 0.497541 0.387268 O\n0.389226 0.062717 0.884733 O\n0.889226 0.937283 0.615267 O\n0.867316 0.502459 0.112732 O\n0.621900 0.523334 0.886925 O\n0.367129 0.949183 0.624599 O\n",
"nsites": 28,
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"elements": [
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"Ni",
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],
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"density": 5.674505145781605,
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"volume": 281.2980125222114,
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"formula_full": "Co4 Ni8 O16",
"formula_reduced": "Co(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -183.92501562,
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"spacegroup": 14
},
{
"id": "mp-1104448",
"created_at": "2022-09-04T14:47:04.504987Z",
"structure_string": "Fe4 B8 O16\n1.0\n-0.013719 -0.000476 4.484796\n-9.157388 0.000324 -1.409484\n0.000107 -5.700041 0.000647\nFe B O\n4 8 16\ndirect\n0.750138 0.000061 0.337645 Fe\n0.749927 0.499963 0.162389 Fe\n0.249809 0.500026 0.837492 Fe\n0.250352 0.000015 0.662528 Fe\n0.309550 0.188833 0.107357 B\n0.810110 0.688732 0.608128 B\n0.190437 0.811159 0.107304 B\n0.689790 0.311282 0.608169 B\n0.689843 0.811289 0.891856 B\n0.190462 0.311156 0.392665 B\n0.810248 0.188690 0.891813 B\n0.309520 0.688843 0.392692 B\n0.829638 0.352546 0.847158 O\n0.326424 0.853097 0.346564 O\n0.670503 0.647424 0.847231 O\n0.173173 0.146953 0.346359 O\n0.173482 0.646954 0.153503 O\n0.670536 0.147526 0.652927 O\n0.326791 0.353003 0.153605 O\n0.829225 0.852524 0.652696 O\n0.603468 0.141652 0.083968 O\n0.103570 0.640933 0.583618 O\n0.896607 0.858260 0.083858 O\n0.396320 0.359089 0.583701 O\n0.396416 0.859084 0.916415 O\n0.896560 0.358330 0.416037 O\n0.103720 0.140857 0.916262 O\n0.603380 0.641718 0.416060 O\n",
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"formula_full": "Fe4 B8 O16",
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{
"id": "mp-1225500",
"created_at": "2022-09-04T14:47:04.508712Z",
"structure_string": "Dy1 Ho1 Al4\n1.0\n0.000000 3.927509 3.927509\n3.927509 0.000000 3.927509\n3.927509 3.927509 0.000000\nDy Ho Al\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Ho\n0.625011 0.625011 0.124968 Al\n0.625011 0.124968 0.625011 Al\n0.124968 0.625011 0.625011 Al\n0.625011 0.625011 0.625011 Al\n",
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"formula_full": "Dy1 Ho1 Al4",
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"updated_at": "2021-11-28T01:37:49.283000Z",
"spacegroup": 216
},
{
"id": "mp-568924",
"created_at": "2022-09-04T14:47:04.514293Z",
"structure_string": "Pr1 B2 Rh2 C1\n1.0\n-1.946285 1.946285 5.139773\n1.946285 -1.946285 5.139773\n1.946285 1.946285 -5.139773\nPr B Rh C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.646044 0.646044 0.000000 B\n0.353956 0.353956 0.000000 B\n0.250000 0.750000 0.500000 Rh\n0.750000 0.250000 0.500000 Rh\n0.500000 0.500000 0.000000 C\n",
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"elements": [
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],
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"volume": 77.87836066621249,
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"formula_full": "Pr1 B2 Rh2 C1",
"formula_reduced": "PrB2Rh2C",
"formula_anonymous": "ABC2D2",
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"spacegroup": 139
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{
"id": "mp-1220928",
"created_at": "2022-09-04T14:47:04.557926Z",
"structure_string": "Rb4 Mo12 H4 Cl28 O2\n1.0\n8.286399 10.417291 0.000000\n-8.286399 10.417291 0.000000\n0.000000 4.446414 9.221384\nRb Mo H Cl O\n4 12 4 28 2\ndirect\n0.552408 0.446452 0.752317 Rb\n0.446452 0.552408 0.252317 Rb\n0.043616 0.957454 0.026013 Rb\n0.957454 0.043616 0.526013 Rb\n0.525323 0.083484 0.657191 Mo\n0.083484 0.525323 0.157191 Mo\n0.472173 0.830263 0.700071 Mo\n0.830263 0.472173 0.200071 Mo\n0.531660 0.162928 0.295554 Mo\n0.162928 0.531660 0.795554 Mo\n0.311152 0.058822 0.565067 Mo\n0.058822 0.311152 0.065067 Mo\n0.689111 0.935546 0.434097 Mo\n0.935546 0.689111 0.934097 Mo\n0.475466 0.911804 0.340962 Mo\n0.911804 0.475466 0.840962 Mo\n0.173861 0.745602 0.245234 H\n0.745602 0.173861 0.745234 H\n0.250417 0.832276 0.200051 H\n0.832276 0.250417 0.700051 H\n0.464687 0.658999 0.893048 Cl\n0.658999 0.464687 0.393048 Cl\n0.370530 0.217041 0.591459 Cl\n0.217041 0.370530 0.091459 Cl\n0.293202 0.887234 0.524958 Cl\n0.887234 0.293202 0.024958 Cl\n0.885356 0.898157 0.365124 Cl\n0.898157 0.885356 0.865124 Cl\n0.653454 0.182973 0.426987 Cl\n0.182973 0.653454 0.926987 Cl\n0.447499 0.821328 0.190143 Cl\n0.821328 0.447499 0.690143 Cl\n0.400610 0.098768 0.221009 Cl\n0.098768 0.400610 0.721009 Cl\n0.555090 0.171621 0.810072 Cl\n0.171621 0.555090 0.310072 Cl\n0.557603 0.743402 0.495557 Cl\n0.743402 0.557603 0.995557 Cl\n0.674209 0.931293 0.690229 Cl\n0.931293 0.674209 0.190229 Cl\n0.542593 0.339975 0.113578 Cl\n0.339975 0.542593 0.613578 Cl\n0.392204 0.962525 0.850031 Cl\n0.962525 0.392204 0.350031 Cl\n0.662754 0.955755 0.191834 Cl\n0.955755 0.662754 0.691834 Cl\n0.118050 0.105293 0.668130 Cl\n0.105293 0.118050 0.168130 Cl\n0.180777 0.822203 0.197485 O\n0.822203 0.180777 0.697485 O\n",
"nsites": 50,
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],
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"volume_molar": 19.174658524176916,
"formula_full": "Rb4 Mo12 H4 Cl28 O2",
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{
"id": "mp-1218822",
"created_at": "2022-09-04T14:47:04.639567Z",
"structure_string": "Sr4 Li2 B20 H6 O38\n1.0\n6.410683 0.001849 1.975432\n4.534850 -9.645027 -3.378902\n-0.007640 -0.027934 -11.468769\nSr Li B H O\n4 2 20 6 38\ndirect\n0.689856 0.989441 0.376337 Sr\n0.313438 0.013649 0.623749 Sr\n0.732900 0.455958 0.904862 Sr\n0.264406 0.535630 0.090527 Sr\n0.500055 0.011333 0.991581 Li\n0.236006 0.875624 0.085378 Li\n0.201492 0.502160 0.811915 B\n0.797821 0.498952 0.186498 B\n0.377930 0.263931 0.995571 B\n0.620774 0.736348 0.002623 B\n0.245626 0.302537 0.757254 B\n0.748283 0.700050 0.241240 B\n0.339481 0.701575 0.355127 B\n0.668875 0.293912 0.648646 B\n0.139523 0.147701 0.076699 B\n0.857517 0.857217 0.925850 B\n0.220635 0.959039 0.298673 B\n0.783207 0.041590 0.702792 B\n0.815636 0.690227 0.699052 B\n0.183144 0.309762 0.300941 B\n0.392363 0.778086 0.537905 B\n0.605562 0.222220 0.463279 B\n0.127244 0.725562 0.646191 B\n0.870307 0.275722 0.353353 B\n0.817751 0.132354 0.141849 B\n0.184812 0.865525 0.854418 B\n0.111499 0.327092 0.570510 H\n0.889833 0.674963 0.427641 H\n0.438308 0.503617 0.384887 H\n0.563059 0.492818 0.615183 H\n0.043209 0.109072 0.908914 H\n0.900391 0.877835 0.100205 H\n0.589317 0.723326 0.670356 O\n0.409665 0.276250 0.330000 O\n0.356584 0.599001 0.308700 O\n0.648775 0.398680 0.692559 O\n0.979688 0.577961 0.818870 O\n0.020009 0.422951 0.181818 O\n0.416293 0.666659 0.491220 O\n0.579608 0.332595 0.510275 O\n0.889318 0.761870 0.609841 O\n0.108460 0.238074 0.389252 O\n0.174875 0.062883 0.998410 O\n0.826330 0.940343 0.003800 O\n0.286278 0.606817 0.757458 O\n0.712048 0.395546 0.242464 O\n0.591219 0.162959 0.118921 O\n0.411496 0.835225 0.877878 O\n0.204379 0.249684 0.660274 O\n0.793925 0.752408 0.337959 O\n0.175181 0.815605 0.560568 O\n0.822383 0.185674 0.438862 O\n0.888762 0.202034 0.053912 O\n0.119391 0.802734 0.951914 O\n0.147245 0.442716 0.715545 O\n0.850958 0.561261 0.281077 O\n0.379585 0.211538 0.888703 O\n0.601045 0.793184 0.109231 O\n0.972804 0.025602 0.268220 O\n0.029055 0.967039 0.728228 O\n0.177151 0.271597 0.023770 O\n0.826893 0.731024 0.982130 O\n0.375820 0.404260 0.947023 O\n0.624694 0.596665 0.051179 O\n0.373072 0.905757 0.442324 O\n0.626434 0.093980 0.558950 O\n0.246982 0.835965 0.260993 O\n0.774066 0.159355 0.740987 O\n0.288779 0.054405 0.220034 O\n0.715990 0.945368 0.783049 O\n",
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"elements": [
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],
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"volume": 708.2231974995044,
"volume_molar": 6.09288540691328,
"formula_full": "Sr4 Li2 B20 H6 O38",
"formula_reduced": "Sr2LiB10H3O19",
"formula_anonymous": "AB2C3D10E19",
"energy": -546.44556462,
"energy_per_atom": -7.806365208857144,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -520.33956462,
"band_gap": 5.3061,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.424000Z",
"spacegroup": 1
},
{
"id": "mp-1073529",
"created_at": "2022-09-04T14:47:04.761145Z",
"structure_string": "Mg4 Si8\n1.0\n3.491315 0.000000 0.000000\n0.000000 5.380008 0.000000\n0.000000 0.000000 11.038016\nMg Si\n4 8\ndirect\n0.750000 0.772904 0.068177 Mg\n0.250000 0.227096 0.931823 Mg\n0.250000 0.727096 0.568177 Mg\n0.750000 0.272904 0.431823 Mg\n0.250000 0.723170 0.867419 Si\n0.750000 0.276830 0.132581 Si\n0.750000 0.776830 0.367419 Si\n0.750000 0.950026 0.750430 Si\n0.250000 0.049974 0.249570 Si\n0.750000 0.450026 0.749570 Si\n0.250000 0.223170 0.632581 Si\n0.250000 0.549974 0.250430 Si\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.5781756108454936,
"density_atomic": 0.05787863377109714,
"volume": 207.3303949685219,
"volume_molar": 10.404773519390288,
"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -47.693411010000005,
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"energy_uncorrected": -48.26141101,
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"updated_at": "2021-11-28T01:37:51.233000Z",
"spacegroup": 62
},
{
"id": "mp-1018120",
"created_at": "2022-09-04T14:47:04.764335Z",
"structure_string": "Tm1 Sb2\n1.0\n1.765342 -3.130502 0.000000\n1.765342 3.130502 0.000000\n0.000000 0.000000 7.630791\nTm Sb\n1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.000000 0.679017 Sb\n0.000000 0.500000 0.320983 Sb\n",
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"volume": 84.34170843263662,
"volume_molar": 16.930588004007223,
"formula_full": "Tm1 Sb2",
"formula_reduced": "TmSb2",
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"energy": -13.67257702,
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"updated_at": "2021-11-28T01:37:56.047000Z",
"spacegroup": 21
}
]
}