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{
"id": "mp-753884",
"created_at": "2022-09-04T14:45:55.535392Z",
"structure_string": "Mn2 P4 O16\n1.0\n2.457413 4.506239 0.000000\n-2.457413 4.506239 0.000000\n0.000000 3.707998 13.029366\nMn P O\n2 4 16\ndirect\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.401133 0.337926 0.889954 P\n0.337926 0.401133 0.389954 P\n0.662074 0.598867 0.610046 P\n0.598867 0.662074 0.110046 P\n0.757219 0.156600 0.889397 O\n0.482221 0.345610 0.269704 O\n0.590548 0.224671 0.459217 O\n0.286143 0.108061 0.906688 O\n0.108061 0.286143 0.406688 O\n0.224671 0.590548 0.959217 O\n0.345610 0.482221 0.769704 O\n0.156600 0.757219 0.389397 O\n0.843400 0.242781 0.610603 O\n0.654390 0.517779 0.230296 O\n0.775329 0.409452 0.040783 O\n0.891939 0.713857 0.593312 O\n0.713857 0.891939 0.093312 O\n0.409452 0.775329 0.540783 O\n0.517779 0.654390 0.730296 O\n0.242781 0.843400 0.110603 O\n",
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"spacegroup": 15
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{
"id": "mp-753885",
"created_at": "2022-09-04T14:40:03.993824Z",
"structure_string": "Li4 Cr2 Co3 Sb3 O16\n1.0\n6.055987 0.000000 0.000000\n-3.026213 5.317928 0.000000\n-0.070518 -0.349524 9.652951\nLi Cr Co Sb O\n4 2 3 3 16\ndirect\n0.659426 0.328324 0.880391 Li\n0.975799 0.950370 0.982224 Li\n0.992123 0.980986 0.505591 Li\n0.328486 0.657934 0.402880 Li\n0.682098 0.350440 0.495164 Cr\n0.340336 0.688109 0.975753 Cr\n0.831778 0.664007 0.215399 Co\n0.168200 0.829862 0.709951 Co\n0.663049 0.841129 0.712775 Co\n0.337291 0.170370 0.214768 Sb\n0.832565 0.170018 0.213665 Sb\n0.176939 0.345530 0.714226 Sb\n0.340145 0.186673 0.595781 O\n0.519210 0.035827 0.339400 O\n0.655772 0.314750 0.099944 O\n0.008756 0.016967 0.318883 O\n0.020545 0.010547 0.802168 O\n0.846896 0.178792 0.598357 O\n0.513082 0.474188 0.340219 O\n0.962874 0.471873 0.339922 O\n0.157516 0.316316 0.101476 O\n0.850725 0.675621 0.600210 O\n0.035552 0.505416 0.848713 O\n0.478247 0.520796 0.848500 O\n0.317701 0.661001 0.606685 O\n0.168331 0.847814 0.102859 O\n0.457957 0.956150 0.841730 O\n0.678300 0.850190 0.100206 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-Cr-Li-O-Sb",
"density": 4.966647992517701,
"density_atomic": 0.09006800482244737,
"volume": 310.87621020579826,
"volume_molar": 6.686215345695234,
"formula_full": "Li4 Cr2 Co3 Sb3 O16",
"formula_reduced": "Li4Cr2Co3Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
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"updated_at": "2021-11-28T01:34:46.328000Z",
"spacegroup": 1
},
{
"id": "mp-753886",
"created_at": "2022-09-04T14:47:20.393157Z",
"structure_string": "Li2 Cr4 P4 O16\n1.0\n6.244375 0.000000 0.000000\n1.026703 6.281088 0.000000\n2.701439 0.362614 9.137793\nLi Cr P O\n2 4 4 16\ndirect\n0.327743 0.574366 0.672050 Li\n0.672257 0.425634 0.327950 Li\n0.067364 0.016732 0.715240 Cr\n0.665285 0.807788 0.046699 Cr\n0.334715 0.192212 0.953301 Cr\n0.932636 0.983268 0.284760 Cr\n0.190295 0.720905 0.986620 P\n0.273513 0.824712 0.385792 P\n0.726487 0.175288 0.614208 P\n0.809705 0.279095 0.013380 P\n0.261120 0.490518 0.022283 O\n0.065823 0.722148 0.378626 O\n0.220677 0.046951 0.306366 O\n0.034717 0.187811 0.897642 O\n0.367644 0.863875 0.992297 O\n0.269789 0.845959 0.549225 O\n0.152476 0.752146 0.831643 O\n0.507570 0.706227 0.309743 O\n0.492430 0.293773 0.690257 O\n0.847524 0.247854 0.168357 O\n0.730211 0.154041 0.450775 O\n0.632356 0.136125 0.007703 O\n0.965283 0.812189 0.102358 O\n0.779323 0.953049 0.693634 O\n0.934177 0.277852 0.621374 O\n0.738880 0.509482 0.977717 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cr-Li-O-P",
"density": 2.7880551492999253,
"density_atomic": 0.072545115740095,
"volume": 358.3976637813818,
"volume_molar": 8.301235305179365,
"formula_full": "Li2 Cr4 P4 O16",
"formula_reduced": "LiCr2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -208.26067467,
"energy_per_atom": -8.010025948846152,
"energy_above_hull": null,
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"band_gap": 1.0178000000000005,
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"updated_at": "2021-11-28T01:38:07.044000Z",
"spacegroup": 2
},
{
"id": "mp-753888",
"created_at": "2022-09-04T14:46:31.360424Z",
"structure_string": "Li3 Mn1 Fe3 O8\n1.0\n2.966206 5.149325 0.000000\n-2.966206 5.149325 0.000000\n0.000000 3.440167 4.923767\nLi Mn Fe O\n3 1 3 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.765591 0.765591 0.225560 O\n0.262924 0.262924 0.216416 O\n0.248986 0.764732 0.216611 O\n0.764732 0.248986 0.216611 O\n0.235268 0.751014 0.783389 O\n0.751014 0.235268 0.783389 O\n0.737076 0.737076 0.783584 O\n0.234409 0.234409 0.774440 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.099064055109234,
"density_atomic": 0.0997268629347355,
"volume": 150.4108277206763,
"volume_molar": 6.038634509080151,
"formula_full": "Li3 Mn1 Fe3 O8",
"formula_reduced": "Li3MnFe3O8",
"formula_anonymous": "AB3C3D8",
"energy": -108.08500076,
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"updated_at": "2021-11-28T01:37:30.524000Z",
"spacegroup": 12
},
{
"id": "mp-753889",
"created_at": "2022-09-04T14:41:14.091742Z",
"structure_string": "Li4 Cu1 Ni3 P4 O16\n1.0\n5.962084 0.000000 0.000000\n0.000000 4.724539 0.000000\n0.000000 0.137724 10.062829\nLi Cu Ni P O\n4 1 3 4 16\ndirect\n0.249724 0.002833 0.997937 Li\n0.750276 0.002833 0.997937 Li\n0.751928 0.499189 0.500502 Li\n0.248072 0.499189 0.500502 Li\n0.500000 0.953502 0.717566 Cu\n0.000000 0.020195 0.274932 Ni\n0.000000 0.480931 0.778326 Ni\n0.500000 0.521263 0.223638 Ni\n0.500000 0.080192 0.405919 P\n0.500000 0.416251 0.903848 P\n0.000000 0.586000 0.094825 P\n0.000000 0.918373 0.593720 P\n0.500000 0.190750 0.551692 O\n0.294010 0.224817 0.336001 O\n0.705990 0.224817 0.336001 O\n0.000000 0.241606 0.598559 O\n0.000000 0.261837 0.100873 O\n0.290584 0.282440 0.836910 O\n0.709416 0.282440 0.836910 O\n0.500000 0.303760 0.049889 O\n0.000000 0.706238 0.951076 O\n0.794045 0.725899 0.166204 O\n0.205955 0.725899 0.166204 O\n0.500000 0.745287 0.896094 O\n0.500000 0.756397 0.401062 O\n0.796418 0.773205 0.666135 O\n0.203582 0.773205 0.666135 O\n0.000000 0.800653 0.450600 O\n",
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"elements": [
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"Cu",
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],
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"density": 3.7919337764571686,
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"volume": 283.45075724583154,
"volume_molar": 6.096358423796385,
"formula_full": "Li4 Cu1 Ni3 P4 O16",
"formula_reduced": "Li4CuNi3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -194.72231347,
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"updated_at": "2021-11-28T01:35:26.493000Z",
"spacegroup": 6
},
{
"id": "mp-753890",
"created_at": "2022-09-04T14:39:27.213098Z",
"structure_string": "Ni2 H1\n1.0\n1.275092 -2.208524 0.000000\n1.275092 2.208524 0.000000\n0.000000 0.000000 4.187901\nNi H\n2 1\ndirect\n0.333333 0.666667 0.259578 Ni\n0.666667 0.333333 0.740422 Ni\n0.000000 0.000000 0.000000 H\n",
"nsites": 3,
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"elements": [
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],
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"density": 8.335112372080578,
"density_atomic": 0.12718948486841508,
"volume": 23.586855494411935,
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"formula_full": "Ni2 H1",
"formula_reduced": "Ni2H",
"formula_anonymous": "AB2",
"energy": -15.128588060000002,
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"updated_at": "2021-11-28T01:34:30.648000Z",
"spacegroup": 164
},
{
"id": "mp-753891",
"created_at": "2022-09-04T14:40:14.586358Z",
"structure_string": "Zr4 Ti4 O16\n1.0\n4.853019 0.000000 0.000000\n-0.009276 5.664431 0.000000\n-0.307473 -0.059852 10.185907\nZr Ti O\n4 4 16\ndirect\n0.004078 0.699589 0.873629 Zr\n0.992005 0.299980 0.117960 Zr\n0.998358 0.694313 0.376723 Zr\n0.491574 0.187499 0.382821 Zr\n0.999480 0.308492 0.630396 Ti\n0.499967 0.178508 0.869607 Ti\n0.501264 0.823036 0.123689 Ti\n0.503156 0.809606 0.627087 Ti\n0.234757 0.615940 0.044284 O\n0.249394 0.606281 0.545839 O\n0.210688 0.399387 0.288866 O\n0.232359 0.377763 0.789343 O\n0.307255 0.889105 0.783799 O\n0.269049 0.899370 0.274324 O\n0.244623 0.102784 0.544615 O\n0.285432 0.106853 0.023613 O\n0.701027 0.885114 0.471257 O\n0.728825 0.904580 0.972027 O\n0.743964 0.115689 0.714542 O\n0.724848 0.094453 0.219046 O\n0.745802 0.608186 0.206096 O\n0.796462 0.387708 0.469984 O\n0.760461 0.392076 0.948356 O\n0.775172 0.613685 0.702098 O\n",
"nsites": 24,
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"elements": [
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"density": 4.817554599524885,
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"volume": 280.0064201155993,
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"formula_full": "Zr4 Ti4 O16",
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"updated_at": "2021-11-28T01:34:54.001000Z",
"spacegroup": 1
},
{
"id": "mp-753893",
"created_at": "2022-09-04T14:41:53.686141Z",
"structure_string": "Li3 Fe1 Co3 O8\n1.0\n5.194383 -2.948481 0.000000\n5.194383 2.948481 0.000000\n3.520740 0.000000 4.824888\nLi Fe Co O\n3 1 3 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.765388 0.252928 0.765388 O\n0.252928 0.765388 0.765388 O\n0.765388 0.765388 0.252928 O\n0.255535 0.255535 0.255535 O\n0.744465 0.744465 0.744465 O\n0.234612 0.234612 0.747072 O\n0.747072 0.234612 0.234612 O\n0.234612 0.747072 0.234612 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 4.285995772950785,
"density_atomic": 0.10149431687180566,
"volume": 147.79152628758553,
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"formula_full": "Li3 Fe1 Co3 O8",
"formula_reduced": "Li3FeCo3O8",
"formula_anonymous": "AB3C3D8",
"energy": -98.72524389,
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"updated_at": "2021-11-28T01:35:32.270000Z",
"spacegroup": 166
},
{
"id": "mp-753895",
"created_at": "2022-09-04T14:47:21.103343Z",
"structure_string": "Li2 Mn2 P4 O16\n1.0\n8.373663 0.000000 0.000000\n0.000000 4.862644 0.000000\n0.000000 4.436004 6.556317\nLi Mn P O\n2 2 4 16\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.172839 0.785440 0.240560 P\n0.672839 0.214560 0.259440 P\n0.327161 0.785440 0.740560 P\n0.827161 0.214560 0.759440 P\n0.357890 0.793745 0.267807 O\n0.096423 0.699719 0.440918 O\n0.370278 0.521407 0.696456 O\n0.130029 0.133950 0.051350 O\n0.870278 0.478593 0.803544 O\n0.630029 0.866050 0.448650 O\n0.596423 0.300281 0.059082 O\n0.857890 0.206255 0.232193 O\n0.142110 0.793745 0.767807 O\n0.403577 0.699719 0.940918 O\n0.369971 0.133950 0.551350 O\n0.129722 0.521407 0.196456 O\n0.869971 0.866050 0.948650 O\n0.629722 0.478593 0.303544 O\n0.903577 0.300281 0.559082 O\n0.642110 0.206255 0.732193 O\n",
"nsites": 24,
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"volume": 266.9610475534964,
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"formula_full": "Li2 Mn2 P4 O16",
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"formula_anonymous": "ABC2D8",
"energy": -173.83219866,
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"updated_at": "2021-11-28T01:38:06.560000Z",
"spacegroup": 14
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{
"id": "mp-753896",
"created_at": "2022-09-04T14:43:12.456192Z",
"structure_string": "Li4 Mn3 Sb1 P4 O16\n1.0\n6.401083 0.000000 0.000000\n0.000000 4.799439 0.000000\n0.000000 0.271541 10.772935\nLi Mn Sb P O\n4 3 1 4 16\ndirect\n0.252239 0.004244 0.004778 Li\n0.747761 0.004244 0.004778 Li\n0.745074 0.495087 0.497028 Li\n0.254926 0.495087 0.497028 Li\n0.000000 0.031404 0.274830 Mn\n0.000000 0.473148 0.791537 Mn\n0.500000 0.535661 0.213244 Mn\n0.500000 0.913164 0.710305 Sb\n0.500000 0.084771 0.395562 P\n0.500000 0.414410 0.920446 P\n0.000000 0.594679 0.093426 P\n0.000000 0.915328 0.583523 P\n0.500000 0.194448 0.531830 O\n0.303948 0.219364 0.330988 O\n0.696052 0.219364 0.330988 O\n0.000000 0.234029 0.593745 O\n0.000000 0.273433 0.098878 O\n0.296412 0.304803 0.856855 O\n0.703588 0.304803 0.856855 O\n0.500000 0.279778 0.053961 O\n0.000000 0.720633 0.958224 O\n0.805614 0.722006 0.161367 O\n0.194386 0.722006 0.161367 O\n0.500000 0.738431 0.925286 O\n0.500000 0.763297 0.394737 O\n0.814068 0.768807 0.654171 O\n0.185932 0.768807 0.654171 O\n0.000000 0.804760 0.450089 O\n",
"nsites": 28,
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],
"chemical_system": "Li-Mn-O-P-Sb",
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"density_atomic": 0.08460188840903339,
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"volume_molar": 7.118210802676344,
"formula_full": "Li4 Mn3 Sb1 P4 O16",
"formula_reduced": "Li4Mn3Sb(PO4)4",
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"band_gap": 0.2728000000000001,
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"updated_at": "2021-11-28T01:36:02.413000Z",
"spacegroup": 6
},
{
"id": "mp-753897",
"created_at": "2022-09-04T14:40:56.113108Z",
"structure_string": "Li2 Nb2 Fe3 O10\n1.0\n5.201764 0.000000 0.000000\n1.092430 5.238515 0.000000\n2.539922 1.860560 7.432781\nLi Nb Fe O\n2 2 3 10\ndirect\n0.572614 0.365847 0.589751 Li\n0.438412 0.394453 0.236984 Li\n0.954676 0.059765 0.310783 Nb\n0.067688 0.900917 0.680788 Nb\n0.497128 0.991675 0.989261 Fe\n0.973433 0.666661 0.125419 Fe\n0.978583 0.324627 0.896013 Fe\n0.757737 0.405739 0.330371 O\n0.763732 0.193199 0.775645 O\n0.226377 0.107116 0.446804 O\n0.215688 0.299818 0.070138 O\n0.242663 0.987079 0.840497 O\n0.751820 0.061116 0.131730 O\n0.778231 0.675865 0.933603 O\n0.792001 0.873829 0.546365 O\n0.252463 0.781781 0.208592 O\n0.223811 0.546843 0.688112 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 4.322489013486939,
"density_atomic": 0.08393415990774919,
"volume": 202.53970515323502,
"volume_molar": 7.174838905421639,
"formula_full": "Li2 Nb2 Fe3 O10",
"formula_reduced": "Li2Nb2Fe3O10",
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"energy_above_hull": null,
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"energy_uncorrected": -124.49498436,
"band_gap": 1.5600999999999998,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:20.297000Z",
"spacegroup": 1
},
{
"id": "mp-753898",
"created_at": "2022-09-04T14:41:49.774017Z",
"structure_string": "La1 Tm1 O2\n1.0\n6.088273 -1.717866 0.000000\n6.088273 1.717866 0.000000\n5.603561 0.000000 2.935684\nLa Tm O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Tm\n0.230334 0.230334 0.230334 O\n0.769666 0.769666 0.769666 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Tm",
"O"
],
"chemical_system": "La-O-Tm",
"density": 9.18964947530561,
"density_atomic": 0.0651384301088862,
"volume": 61.40768196767331,
"volume_molar": 9.245142613866062,
"formula_full": "La1 Tm1 O2",
"formula_reduced": "LaTmO2",
"formula_anonymous": "ABC2",
"energy": -32.43059742,
"energy_per_atom": -8.107649355,
"energy_above_hull": null,
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"energy_uncorrected": -31.05659742,
"band_gap": 0.0,
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"total_magnetization": 0.0001911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.799000Z",
"spacegroup": 166
}
]
}