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{
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"results": [
{
"id": "mp-1206832",
"created_at": "2022-09-04T14:39:10.993609Z",
"structure_string": "Bi2 Cl2 O1\n1.0\n3.406514 0.000000 0.000000\n0.000000 3.406514 0.000000\n0.000000 0.000000 12.988285\nBi Cl O\n2 2 1\ndirect\n0.500000 0.500000 0.165439 Bi\n0.500000 0.500000 0.834561 Bi\n0.500000 0.500000 0.635256 Cl\n0.500000 0.500000 0.364744 Cl\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"Cl",
"O"
],
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"density": 5.562284876650503,
"density_atomic": 0.033173999849845724,
"volume": 150.7204444031868,
"volume_molar": 18.153194632114904,
"formula_full": "Bi2 Cl2 O1",
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},
{
"id": "mp-757519",
"created_at": "2022-09-04T14:39:10.996167Z",
"structure_string": "Li8 Co4 Si16 O40\n1.0\n7.068839 0.000000 0.000000\n0.000000 9.583920 0.000000\n0.000000 0.000000 14.276804\nLi Co Si O\n8 4 16 40\ndirect\n0.662001 0.089655 0.824176 Li\n0.063732 0.158626 0.532131 Li\n0.563732 0.341374 0.467869 Li\n0.162001 0.410345 0.175824 Li\n0.337999 0.589655 0.675824 Li\n0.936268 0.658626 0.967869 Li\n0.436268 0.841374 0.032131 Li\n0.837999 0.910345 0.324176 Li\n0.001637 0.193397 0.345854 Co\n0.501637 0.306603 0.654146 Co\n0.998363 0.693397 0.154146 Co\n0.498363 0.806603 0.845854 Co\n0.468612 0.026430 0.568482 Si\n0.241525 0.060621 0.898408 Si\n0.311244 0.100324 0.218319 Si\n0.733679 0.136787 0.175663 Si\n0.233679 0.363213 0.824337 Si\n0.811244 0.399676 0.781681 Si\n0.741525 0.439379 0.101592 Si\n0.968612 0.473570 0.431518 Si\n0.531388 0.526430 0.931518 Si\n0.758475 0.560621 0.601592 Si\n0.688756 0.600324 0.281681 Si\n0.266321 0.636787 0.324337 Si\n0.766321 0.863213 0.675663 Si\n0.188756 0.899676 0.718319 Si\n0.258475 0.939379 0.398408 Si\n0.031388 0.973570 0.068482 Si\n0.124678 0.985301 0.812536 O\n0.192447 0.988066 0.152193 O\n0.076007 0.029785 0.429331 O\n0.819692 0.016052 0.105332 O\n0.088011 0.081283 0.983832 O\n0.504219 0.137827 0.160294 O\n0.794838 0.100835 0.282022 O\n0.465171 0.189594 0.538963 O\n0.315896 0.212421 0.860247 O\n0.188287 0.237245 0.244617 O\n0.688287 0.262755 0.755383 O\n0.815896 0.287579 0.139753 O\n0.965171 0.310406 0.461037 O\n0.294838 0.399165 0.717978 O\n0.004219 0.362173 0.839706 O\n0.588011 0.418717 0.016168 O\n0.319692 0.483948 0.894668 O\n0.576007 0.470215 0.570669 O\n0.692447 0.511934 0.847807 O\n0.624678 0.514699 0.187464 O\n0.875322 0.485301 0.687464 O\n0.807553 0.488066 0.347807 O\n0.923993 0.529785 0.070669 O\n0.180308 0.516052 0.394668 O\n0.911989 0.581283 0.516168 O\n0.495781 0.637827 0.339706 O\n0.205162 0.600835 0.217978 O\n0.534829 0.689594 0.961037 O\n0.684104 0.712421 0.639753 O\n0.811713 0.737245 0.255383 O\n0.311713 0.762755 0.744617 O\n0.184104 0.787579 0.360247 O\n0.034829 0.810406 0.038963 O\n0.705162 0.899165 0.782022 O\n0.995781 0.862173 0.660294 O\n0.411989 0.918717 0.483832 O\n0.680308 0.983948 0.605332 O\n0.423993 0.970215 0.929331 O\n0.307553 0.011934 0.652193 O\n0.375322 0.014699 0.312536 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 2.370261174370624,
"density_atomic": 0.07030507004162198,
"volume": 967.2133170444558,
"volume_molar": 8.565727559100324,
"formula_full": "Li8 Co4 Si16 O40",
"formula_reduced": "Li2Co(Si2O5)2",
"formula_anonymous": "AB2C4D10",
"energy": -521.39713257,
"energy_per_atom": -7.667604890735295,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -487.36513257,
"band_gap": 4.2573,
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"is_magnetic": true,
"total_magnetization": 11.9998738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.519000Z",
"spacegroup": 19
},
{
"id": "mp-1227729",
"created_at": "2022-09-04T14:39:11.000946Z",
"structure_string": "Ba1 Si1 Au1\n1.0\n2.194340 -3.800708 0.000000\n2.194340 3.800708 0.000000\n0.000000 0.000000 5.017660\nBa Si Au\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Ba\n0.333333 0.666667 0.500000 Si\n0.000000 0.000000 0.500000 Au\n",
"nsites": 3,
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"elements": [
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"Si",
"Au"
],
"chemical_system": "Au-Ba-Si",
"density": 7.189729513506004,
"density_atomic": 0.03584442387175143,
"volume": 83.69502633753488,
"volume_molar": 16.800774317218078,
"formula_full": "Ba1 Si1 Au1",
"formula_reduced": "BaSiAu",
"formula_anonymous": "ABC",
"energy": -12.28445061,
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"energy_uncorrected": -12.355450610000002,
"band_gap": 0.0,
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"total_magnetization": 0.0001807,
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"updated_at": "2021-11-28T01:34:35.863000Z",
"spacegroup": 187
},
{
"id": "mp-1186486",
"created_at": "2022-09-04T14:39:11.142906Z",
"structure_string": "Pm2 Ru1 Pt1\n1.0\n0.000000 3.542736 3.542736\n3.542736 0.000000 3.542736\n3.542736 3.542736 0.000000\nPm Ru Pt\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Pm\n0.250000 0.250000 0.250000 Pm\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
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"elements": [
"Pm",
"Ru",
"Pt"
],
"chemical_system": "Pm-Pt-Ru",
"density": 10.944967173493467,
"density_atomic": 0.04497939651022415,
"volume": 88.92960578274477,
"volume_molar": 13.388665093874975,
"formula_full": "Pm2 Ru1 Pt1",
"formula_reduced": "Pm2RuPt",
"formula_anonymous": "ABC2",
"energy": -27.23705655,
"energy_per_atom": -6.8092641375,
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"energy_uncorrected": -27.23705655,
"band_gap": 0.0,
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"total_magnetization": 0.0002367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.488000Z",
"spacegroup": 225
},
{
"id": "mp-755739",
"created_at": "2022-09-04T14:39:11.005118Z",
"structure_string": "Li12 V4 P8 H4 O32\n1.0\n2.894037 -0.105621 4.742775\n-2.309670 12.415946 4.690530\n-7.314914 -0.096068 4.453388\nLi V P H O\n12 4 8 4 32\ndirect\n0.875354 0.249721 0.874380 Li\n0.375356 0.249725 0.374335 Li\n0.124687 0.750215 0.125651 Li\n0.624673 0.750226 0.625579 Li\n0.241961 0.379927 0.997964 Li\n0.741820 0.379910 0.497984 Li\n0.492815 0.880258 0.247493 Li\n0.992560 0.880246 0.747105 Li\n0.507297 0.119720 0.752944 Li\n0.007311 0.119722 0.252835 Li\n0.757969 0.620087 0.002008 Li\n0.258091 0.620078 0.502006 Li\n0.500525 0.000045 0.499860 V\n0.749465 0.499973 0.749970 V\n0.000255 0.000038 0.000338 V\n0.249913 0.500082 0.250258 V\n0.440346 0.123801 0.077535 P\n0.940563 0.123769 0.577476 P\n0.690523 0.624000 0.327978 P\n0.190606 0.623964 0.828063 P\n0.309322 0.376024 0.671947 P\n0.809267 0.376048 0.171965 P\n0.559766 0.876250 0.922662 P\n0.059594 0.876160 0.422402 P\n0.126363 0.249898 0.624557 H\n0.626562 0.249936 0.124567 H\n0.373657 0.750168 0.875464 H\n0.873746 0.750092 0.375426 H\n0.486614 0.028228 0.237480 O\n0.986750 0.028238 0.737407 O\n0.738837 0.528167 0.487482 O\n0.238834 0.528169 0.987531 O\n0.261130 0.471826 0.512489 O\n0.761135 0.471834 0.012428 O\n0.513200 0.971750 0.762612 O\n0.013376 0.971749 0.262514 O\n0.422394 0.229887 0.124447 O\n0.922688 0.229901 0.624361 O\n0.671352 0.730195 0.375000 O\n0.171314 0.730213 0.874970 O\n0.328553 0.269794 0.624947 O\n0.828333 0.269813 0.124882 O\n0.577133 0.770135 0.875729 O\n0.077356 0.769992 0.375534 O\n0.193911 0.130497 0.986511 O\n0.694066 0.130507 0.486456 O\n0.443043 0.630661 0.238443 O\n0.943065 0.630650 0.738444 O\n0.556813 0.369325 0.761542 O\n0.056804 0.369319 0.261536 O\n0.806799 0.869555 0.013084 O\n0.306060 0.869461 0.513411 O\n0.093352 0.380052 0.787087 O\n0.593324 0.380080 0.287037 O\n0.344120 0.880399 0.038224 O\n0.843528 0.880446 0.537445 O\n0.656319 0.119483 0.962430 O\n0.156403 0.119638 0.462049 O\n0.906503 0.619990 0.212856 O\n0.406523 0.619964 0.712883 O\n",
"nsites": 60,
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"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.9295137734540737,
"density_atomic": 0.10072854592547918,
"volume": 595.660340856991,
"volume_molar": 5.978584029650631,
"formula_full": "Li12 V4 P8 H4 O32",
"formula_reduced": "Li3VP2HO8",
"formula_anonymous": "ABC2D3E8",
"energy": -425.95722154,
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"spacegroup": 2
},
{
"id": "mp-694954",
"created_at": "2022-09-04T14:39:11.007272Z",
"structure_string": "Ca18 La2 Ti18 Mn2 O60\n1.0\n5.434894 0.002900 0.000000\n0.002962 5.517432 0.000000\n0.000000 0.000000 38.542134\nCa La Ti Mn O\n18 2 18 2 60\ndirect\n0.011076 0.959897 0.150052 Ca\n0.011601 0.959299 0.350000 Ca\n0.011076 0.959897 0.549948 Ca\n0.012127 0.961433 0.748750 Ca\n0.012127 0.961433 0.951250 Ca\n0.488134 0.458889 0.350000 Ca\n0.487627 0.458970 0.149997 Ca\n0.487627 0.458970 0.550003 Ca\n0.488965 0.458132 0.748976 Ca\n0.488965 0.458132 0.951024 Ca\n0.513138 0.541025 0.050200 Ca\n0.511715 0.540893 0.250017 Ca\n0.513138 0.541025 0.649800 Ca\n0.511715 0.540893 0.449983 Ca\n0.988308 0.040432 0.250034 Ca\n0.989232 0.039857 0.050327 Ca\n0.988308 0.040432 0.449966 Ca\n0.989232 0.039857 0.649673 Ca\n0.506633 0.530339 0.850000 La\n0.991396 0.028530 0.850000 La\n0.006169 0.497349 0.001373 Ti\n0.997741 0.500537 0.100690 Ti\n0.999851 0.499682 0.200375 Ti\n0.999774 0.499946 0.300111 Ti\n0.999774 0.499946 0.399889 Ti\n0.999851 0.499682 0.499625 Ti\n0.000193 0.499664 0.796890 Ti\n0.000193 0.499664 0.903110 Ti\n0.497504 0.000009 0.099490 Ti\n0.499807 0.999938 0.299914 Ti\n0.499931 0.999476 0.500325 Ti\n0.507668 0.998564 0.999676 Ti\n0.499931 0.999476 0.199675 Ti\n0.499807 0.999938 0.400086 Ti\n0.497504 0.000009 0.600510 Ti\n0.507668 0.998564 0.700324 Ti\n0.006169 0.497349 0.698627 Ti\n0.997741 0.500537 0.599310 Ti\n0.498528 0.000121 0.901635 Mn\n0.498528 0.000121 0.798365 Mn\n0.083096 0.480685 0.050043 O\n0.081958 0.480573 0.249968 O\n0.081958 0.480573 0.450032 O\n0.083096 0.480685 0.649957 O\n0.069738 0.489404 0.850000 O\n0.215743 0.216651 0.191250 O\n0.215482 0.216215 0.108753 O\n0.215491 0.216356 0.308731 O\n0.215491 0.216356 0.391269 O\n0.215482 0.216215 0.591247 O\n0.215743 0.216651 0.508750 O\n0.212638 0.218277 0.708597 O\n0.211548 0.219979 0.791249 O\n0.212638 0.218277 0.991403 O\n0.211548 0.219979 0.908751 O\n0.283837 0.715714 0.108805 O\n0.284045 0.716285 0.191267 O\n0.284024 0.716009 0.308724 O\n0.284024 0.716009 0.391276 O\n0.283837 0.715714 0.591195 O\n0.277018 0.712795 0.908311 O\n0.283043 0.716355 0.708597 O\n0.277018 0.712795 0.791689 O\n0.284045 0.716285 0.508733 O\n0.283043 0.716355 0.991403 O\n0.417211 0.980505 0.050587 O\n0.417211 0.980505 0.649413 O\n0.418395 0.980657 0.250083 O\n0.418395 0.980657 0.449917 O\n0.433179 0.993563 0.850000 O\n0.581627 0.019577 0.350000 O\n0.581605 0.019411 0.150210 O\n0.581605 0.019411 0.549790 O\n0.586534 0.022296 0.747882 O\n0.586534 0.022296 0.952118 O\n0.714594 0.286903 0.009162 O\n0.716529 0.283722 0.091290 O\n0.715923 0.284122 0.291279 O\n0.716380 0.284148 0.208731 O\n0.716529 0.283722 0.608710 O\n0.715923 0.284122 0.408721 O\n0.716380 0.284148 0.491269 O\n0.714594 0.286903 0.690838 O\n0.724687 0.283548 0.808149 O\n0.724687 0.283548 0.891851 O\n0.784192 0.785282 0.009261 O\n0.784600 0.782947 0.091259 O\n0.784529 0.783591 0.208726 O\n0.784390 0.783742 0.291269 O\n0.784390 0.783742 0.408731 O\n0.784529 0.783591 0.491274 O\n0.784600 0.782947 0.608741 O\n0.784192 0.785282 0.690739 O\n0.780115 0.775565 0.891586 O\n0.780115 0.775565 0.808414 O\n0.917848 0.519344 0.149930 O\n0.918039 0.519635 0.350000 O\n0.917848 0.519344 0.550070 O\n0.915018 0.522780 0.749351 O\n0.915018 0.522780 0.950649 O\n",
"nsites": 100,
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"elements": [
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"La",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-La-Mn-O-Ti",
"density": 4.210667873026273,
"density_atomic": 0.08652394246269056,
"volume": 1155.7494625619997,
"volume_molar": 6.960085946842712,
"formula_full": "Ca18 La2 Ti18 Mn2 O60",
"formula_reduced": "Ca9LaTi9MnO30",
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"energy": -852.62235154,
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"updated_at": "2021-11-28T01:34:41.863000Z",
"spacegroup": 6
},
{
"id": "mp-863426",
"created_at": "2022-09-04T14:39:11.021559Z",
"structure_string": "Li6 Mn2 P4 O16\n1.0\n4.819734 0.000011 -0.045004\n0.000019 9.048877 -0.000105\n-0.398835 -0.000078 6.591330\nLi Mn P O\n6 2 4 16\ndirect\n0.000022 0.500040 0.000103 Li\n0.499990 0.000091 0.499881 Li\n0.004794 0.133875 0.668158 Li\n0.495171 0.633820 0.831950 Li\n0.504814 0.366139 0.168253 Li\n0.995150 0.866194 0.331852 Li\n0.499745 0.999952 0.999824 Mn\n0.000226 0.500121 0.499992 Mn\n0.024809 0.177402 0.196775 P\n0.475164 0.677466 0.303201 P\n0.525071 0.322575 0.696902 P\n0.974929 0.822551 0.803112 P\n0.075596 0.345875 0.216108 O\n0.424522 0.845940 0.283873 O\n0.575722 0.154099 0.716153 O\n0.924384 0.654019 0.783806 O\n0.137013 0.091343 0.383396 O\n0.362920 0.591338 0.116669 O\n0.637285 0.408535 0.883613 O\n0.862670 0.908536 0.616439 O\n0.201342 0.350361 0.665453 O\n0.298664 0.850261 0.834496 O\n0.701014 0.149724 0.165464 O\n0.798980 0.649807 0.334476 O\n0.166266 0.123369 0.001922 O\n0.333733 0.623450 0.498102 O\n0.666659 0.376600 0.502053 O\n0.833345 0.876517 0.997972 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"P",
"O"
],
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"volume": 287.3064427687536,
"volume_molar": 6.17928514145828,
"formula_full": "Li6 Mn2 P4 O16",
"formula_reduced": "Li3Mn(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -203.46574206,
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{
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