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{
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"structure_string": "Li4 Mn4 Si16 O40\n1.0\n7.296337 0.000000 0.000000\n0.000000 7.296337 0.000000\n0.000000 0.000000 14.992064\nLi Mn Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.575482 Mn\n0.500000 0.000000 0.075482 Mn\n0.000000 0.500000 0.424518 Mn\n0.000000 0.500000 0.924518 Mn\n0.247173 0.828603 0.355306 Si\n0.247173 0.171397 0.855306 Si\n0.328603 0.747173 0.855306 Si\n0.328603 0.252827 0.355306 Si\n0.671397 0.252827 0.855306 Si\n0.671397 0.747173 0.355306 Si\n0.752827 0.828603 0.855306 Si\n0.752827 0.171397 0.355306 Si\n0.747173 0.671397 0.144694 Si\n0.747173 0.328603 0.644694 Si\n0.828603 0.247173 0.144694 Si\n0.828603 0.752827 0.644694 Si\n0.171397 0.752827 0.144694 Si\n0.171397 0.247173 0.644694 Si\n0.252827 0.671397 0.644694 Si\n0.252827 0.328603 0.144694 Si\n0.247640 0.048565 0.377241 O\n0.247640 0.951435 0.877241 O\n0.253982 0.909786 0.080040 O\n0.253982 0.090214 0.580040 O\n0.296521 0.296521 0.250000 O\n0.296521 0.703479 0.750000 O\n0.409786 0.753982 0.580040 O\n0.409786 0.246018 0.080040 O\n0.451435 0.747640 0.377241 O\n0.451435 0.252360 0.877241 O\n0.548565 0.252360 0.377241 O\n0.548565 0.747640 0.877241 O\n0.590214 0.753982 0.080040 O\n0.590214 0.246018 0.580040 O\n0.703479 0.296521 0.750000 O\n0.703479 0.703479 0.250000 O\n0.746018 0.090214 0.080040 O\n0.746018 0.909786 0.580040 O\n0.752360 0.951435 0.377241 O\n0.752360 0.048565 0.877241 O\n0.747640 0.548565 0.622759 O\n0.747640 0.451435 0.122759 O\n0.753982 0.590214 0.419960 O\n0.753982 0.409786 0.919960 O\n0.796521 0.203479 0.250000 O\n0.796521 0.796521 0.750000 O\n0.909786 0.253982 0.419960 O\n0.909786 0.746018 0.919960 O\n0.951435 0.752360 0.122759 O\n0.951435 0.247640 0.622759 O\n0.048565 0.247640 0.122759 O\n0.048565 0.752360 0.622759 O\n0.090214 0.746018 0.419960 O\n0.090214 0.253982 0.919960 O\n0.203479 0.796521 0.250000 O\n0.203479 0.203479 0.750000 O\n0.246018 0.409786 0.419960 O\n0.246018 0.590214 0.919960 O\n0.252360 0.548565 0.122759 O\n0.252360 0.451435 0.622759 O\n",
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"formula_full": "Li4 Mn4 Si16 O40",
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"updated_at": "2021-11-28T01:38:19.831000Z",
"spacegroup": 130
},
{
"id": "mp-1016585",
"created_at": "2022-09-04T14:46:29.437212Z",
"structure_string": "Mg12 Nb2 B2\n1.0\n4.750263 0.000000 0.000000\n0.000000 5.628551 0.000000\n0.000000 0.000000 11.144387\nMg Nb B\n12 2 2\ndirect\n0.500000 0.249471 0.428705 Mg\n0.500000 0.750529 0.428705 Mg\n0.000000 0.752552 0.081314 Mg\n0.000000 0.247448 0.081314 Mg\n0.000000 0.000000 0.328707 Mg\n0.000000 0.500000 0.307889 Mg\n0.500000 0.749471 0.928705 Mg\n0.500000 0.250529 0.928705 Mg\n0.000000 0.252552 0.581314 Mg\n0.000000 0.747448 0.581314 Mg\n0.000000 0.500000 0.828707 Mg\n0.000000 0.000000 0.807889 Mg\n0.500000 0.000000 0.180493 Nb\n0.500000 0.500000 0.680493 Nb\n0.500000 0.500000 0.162868 B\n0.500000 0.000000 0.662868 B\n",
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"elements": [
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"formula_full": "Mg12 Nb2 B2",
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{
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"elements": [
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"density": 2.7813868026944344,
"density_atomic": 0.053362823177678965,
"volume": 187.3963820599147,
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"formula_full": "Sb1 S2 N1 F6",
"formula_reduced": "SbS2NF6",
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{
"id": "mp-753149",
"created_at": "2022-09-04T14:43:03.344578Z",
"structure_string": "Li4 Mn4 P12 O36\n1.0\n0.000396 -0.000352 -6.191270\n4.995493 -8.651738 -0.000809\n-9.991359 -5.767845 2.064069\nLi Mn P O\n4 4 12 36\ndirect\n0.753603 0.500015 0.249983 Li\n0.502867 0.000001 0.500004 Li\n0.252952 0.500022 0.750007 Li\n0.003552 0.000010 0.000008 Li\n0.997735 0.999994 0.499957 Mn\n0.747894 0.499980 0.750017 Mn\n0.248523 0.499978 0.250020 Mn\n0.498386 0.999989 0.999998 Mn\n0.394396 0.281604 0.596308 P\n0.144347 0.781566 0.846356 P\n0.894417 0.281585 0.096334 P\n0.644306 0.781543 0.346304 P\n0.166580 0.262894 0.913018 P\n0.916447 0.762926 0.163000 P\n0.666546 0.262926 0.412996 P\n0.416446 0.762941 0.663023 P\n0.275703 0.955494 0.240635 P\n0.025743 0.455520 0.490629 P\n0.775689 0.955500 0.740680 P\n0.525733 0.455506 0.990678 P\n0.268318 0.398219 0.516513 O\n0.018232 0.898190 0.766596 O\n0.768311 0.398221 0.016552 O\n0.518275 0.898169 0.266528 O\n0.109697 0.284323 0.040417 O\n0.859654 0.784399 0.290423 O\n0.609708 0.284348 0.540400 O\n0.359661 0.784429 0.790433 O\n0.160398 0.817425 0.193013 O\n0.910489 0.317399 0.442999 O\n0.660432 0.817415 0.693038 O\n0.410544 0.317384 0.943041 O\n0.526579 0.349940 0.324031 O\n0.276534 0.849933 0.574018 O\n0.026584 0.349901 0.824053 O\n0.776548 0.849920 0.073984 O\n0.527296 0.649006 0.325573 O\n0.277219 0.149108 0.575585 O\n0.027305 0.649034 0.825627 O\n0.777261 0.149078 0.075624 O\n0.452001 0.500974 0.100425 O\n0.201957 0.001020 0.350357 O\n0.951982 0.501002 0.600361 O\n0.701959 0.001029 0.850401 O\n0.023063 0.545746 0.387198 O\n0.773019 0.045725 0.637233 O\n0.522944 0.545724 0.887222 O\n0.273073 0.045754 0.137237 O\n0.966007 0.339942 0.215719 O\n0.715690 0.839930 0.465688 O\n0.465914 0.339980 0.715706 O\n0.215856 0.839890 0.965739 O\n0.942922 0.614376 0.147079 O\n0.692906 0.114347 0.397056 O\n0.442840 0.614369 0.647119 O\n0.192991 0.114343 0.897054 O\n",
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"elements": [
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"formula_full": "Li4 Mn4 P12 O36",
"formula_reduced": "LiMn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -429.82042377,
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{
"id": "mp-31690",
"created_at": "2022-09-04T14:48:28.850613Z",
"structure_string": "Cr4 P12 O36\n1.0\n9.365777 0.000000 0.000000\n-3.026788 8.882336 0.000000\n-3.285452 -3.601142 8.294160\nCr P O\n4 12 36\ndirect\n0.699107 0.900488 0.790860 Cr\n0.774001 0.251439 0.728207 Cr\n0.300893 0.099512 0.209140 Cr\n0.225999 0.748561 0.271793 Cr\n0.334577 0.571949 0.694904 P\n0.436673 0.302288 0.592887 P\n0.389483 0.996897 0.647688 P\n0.844628 0.486824 0.099324 P\n0.610517 0.003103 0.352312 P\n0.665423 0.428051 0.305096 P\n0.796913 0.064864 0.167922 P\n0.097291 0.186796 0.923675 P\n0.563327 0.697712 0.407113 P\n0.902709 0.813204 0.076325 P\n0.203087 0.935136 0.832078 P\n0.155372 0.513176 0.900676 P\n0.195938 0.371622 0.952585 O\n0.858467 0.827536 0.915797 O\n0.740517 0.147627 0.505291 O\n0.423882 0.966543 0.313839 O\n0.937059 0.218961 0.294444 O\n0.511562 0.264754 0.239729 O\n0.019981 0.570352 0.238690 O\n0.188045 0.644244 0.048818 O\n0.831700 0.903370 0.176300 O\n0.804062 0.628378 0.047415 O\n0.811955 0.355756 0.951182 O\n0.488438 0.735246 0.760271 O\n0.362839 0.154831 0.645225 O\n0.275877 0.960115 0.007596 O\n0.585786 0.561900 0.296670 O\n0.327744 0.248415 0.415565 O\n0.259483 0.852373 0.494709 O\n0.623603 0.350974 0.649892 O\n0.182288 0.514199 0.545916 O\n0.672256 0.751585 0.584435 O\n0.980019 0.429648 0.761310 O\n0.414214 0.438100 0.703330 O\n0.095103 0.878550 0.183913 O\n0.576118 0.033457 0.686161 O\n0.371841 0.987852 0.801822 O\n0.062941 0.781039 0.705556 O\n0.141533 0.172464 0.084203 O\n0.817712 0.485801 0.454084 O\n0.168300 0.096630 0.823700 O\n0.628159 0.012148 0.198178 O\n0.376397 0.649026 0.350108 O\n0.301284 0.586327 0.855472 O\n0.724123 0.039885 0.992404 O\n0.904897 0.121450 0.816087 O\n0.637161 0.845169 0.354775 O\n0.698716 0.413673 0.144528 O\n",
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{
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"structure_string": "Cr6 P4 O16\n1.0\n-4.807103 0.000000 0.535823\n0.235537 0.000000 -7.995979\n0.000000 -10.782286 0.000000\nCr P O\n6 4 16\ndirect\n0.479158 0.455342 0.818219 Cr\n0.979158 0.955342 0.681781 Cr\n0.520842 0.544658 0.181781 Cr\n0.020842 0.044658 0.318219 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.055608 0.587914 0.681361 P\n0.555608 0.087914 0.818639 P\n0.944392 0.412086 0.318639 P\n0.444392 0.912086 0.181361 P\n0.724452 0.558871 0.672928 O\n0.224452 0.058871 0.827072 O\n0.275548 0.441129 0.327072 O\n0.775548 0.941129 0.172928 O\n0.171682 0.442930 0.612352 O\n0.671682 0.942930 0.887648 O\n0.828318 0.557070 0.387648 O\n0.328318 0.057070 0.112352 O\n0.162745 0.761929 0.622375 O\n0.662745 0.261929 0.877625 O\n0.837255 0.238071 0.377625 O\n0.337255 0.738071 0.122375 O\n0.147723 0.583867 0.819278 O\n0.647723 0.083867 0.680722 O\n0.852277 0.416133 0.180722 O\n0.352277 0.916133 0.319278 O\n",
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{
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"created_at": "2022-09-04T14:42:16.834929Z",
"structure_string": "Li8 Co8 P8 O32\n1.0\n5.066621 0.000000 0.000000\n0.000000 8.069236 0.000000\n0.000000 0.000000 18.791848\nLi Co P O\n8 8 8 32\ndirect\n0.436820 0.434411 0.550109 Li\n0.436820 0.934411 0.949891 Li\n0.258600 0.861576 0.734042 Li\n0.258600 0.361576 0.765958 Li\n0.936820 0.565589 0.449891 Li\n0.936820 0.065589 0.050109 Li\n0.758600 0.138424 0.265958 Li\n0.758600 0.638424 0.234042 Li\n0.252340 0.501464 0.062780 Co\n0.252340 0.001464 0.437220 Co\n0.242434 0.328691 0.338736 Co\n0.242434 0.828691 0.161264 Co\n0.752340 0.998536 0.562780 Co\n0.752340 0.498536 0.937220 Co\n0.742434 0.171309 0.838736 Co\n0.742434 0.671309 0.661264 Co\n0.250390 0.200984 0.180683 P\n0.250390 0.700984 0.319317 P\n0.229076 0.265044 0.928501 P\n0.229076 0.765044 0.571499 P\n0.750390 0.799016 0.819317 P\n0.750390 0.299016 0.680683 P\n0.729076 0.234956 0.428501 P\n0.729076 0.734956 0.071499 P\n0.043727 0.327866 0.688853 O\n0.043727 0.827866 0.811147 O\n0.036115 0.709516 0.078627 O\n0.036115 0.209516 0.421373 O\n0.112380 0.920934 0.531163 O\n0.112380 0.420934 0.968837 O\n0.103425 0.266867 0.853091 O\n0.103425 0.766867 0.646909 O\n0.118782 0.050370 0.140505 O\n0.118782 0.550370 0.359495 O\n0.110830 0.712900 0.244573 O\n0.110830 0.212900 0.255427 O\n0.177459 0.360285 0.139322 O\n0.177459 0.860285 0.360678 O\n0.169707 0.606914 0.530869 O\n0.169707 0.106914 0.969131 O\n0.543727 0.172134 0.188853 O\n0.543727 0.672134 0.311147 O\n0.536115 0.290484 0.921373 O\n0.536115 0.790484 0.578627 O\n0.612380 0.079066 0.468837 O\n0.612380 0.579066 0.031163 O\n0.603425 0.233133 0.353091 O\n0.603425 0.733133 0.146909 O\n0.618782 0.949630 0.859495 O\n0.618782 0.449630 0.640505 O\n0.610830 0.787100 0.744573 O\n0.610830 0.287100 0.755427 O\n0.677459 0.639715 0.860678 O\n0.677459 0.139715 0.639322 O\n0.669707 0.393086 0.469131 O\n0.669707 0.893086 0.030869 O\n",
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"formula_full": "Li8 Co8 P8 O32",
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},
{
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.511000Z",
"spacegroup": 225
},
{
"id": "mp-1246305",
"created_at": "2022-09-04T14:41:46.670781Z",
"structure_string": "Ni4 C8 N8\n1.0\n13.793561 0.000000 0.000000\n0.000000 3.008971 0.000000\n0.000000 0.000000 6.372097\nNi C N\n4 8 8\ndirect\n0.636253 0.250000 0.471034 Ni\n0.136253 0.250000 0.028966 Ni\n0.363747 0.750000 0.528966 Ni\n0.863747 0.750000 0.971034 Ni\n0.789487 0.250000 0.127713 C\n0.289487 0.250000 0.372287 C\n0.210513 0.750000 0.872287 C\n0.710513 0.750000 0.627713 C\n0.950303 0.250000 0.832453 C\n0.450303 0.250000 0.667547 C\n0.049697 0.750000 0.167547 C\n0.549697 0.750000 0.332453 C\n0.535658 0.250000 0.683626 N\n0.035658 0.250000 0.816374 N\n0.464342 0.750000 0.316374 N\n0.964342 0.750000 0.183626 N\n0.729044 0.250000 0.257944 N\n0.229044 0.250000 0.242056 N\n0.270956 0.750000 0.742056 N\n0.770956 0.750000 0.757944 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ni",
"C",
"N"
],
"chemical_system": "C-N-Ni",
"density": 2.780933147107779,
"density_atomic": 0.07562288044879396,
"volume": 264.47022225690637,
"volume_molar": 7.963384526297875,
"formula_full": "Ni4 C8 N8",
"formula_reduced": "Ni(CN)2",
"formula_anonymous": "AB2C2",
"energy": -153.74903717,
"energy_per_atom": -7.6874518585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.86103717,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.77e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.213000Z",
"spacegroup": 62
}
]
}