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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=119",
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"results": [
{
"id": "mp-1177427",
"created_at": "2022-09-04T14:48:22.142669Z",
"structure_string": "Li4 Mn3 Nb1 Fe2 P6 O24\n1.0\n8.555783 -0.288925 -0.180851\n4.063925 7.644427 -0.179867\n4.082638 2.379886 7.249610\nLi Mn Nb Fe P O\n4 3 1 2 6 24\ndirect\n0.747534 0.149679 0.353327 Li\n0.291668 0.847036 0.646235 Li\n0.641360 0.291118 0.851064 Li\n0.849674 0.639425 0.293462 Li\n0.150936 0.153255 0.152419 Mn\n0.349266 0.354155 0.348398 Mn\n0.655398 0.655746 0.659621 Mn\n0.849864 0.845734 0.849274 Nb\n0.015086 0.001979 0.995938 Fe\n0.490464 0.503832 0.500725 Fe\n0.748011 0.435569 0.058200 P\n0.247988 0.553168 0.944280 P\n0.563774 0.947556 0.251816 P\n0.933407 0.245698 0.549758 P\n0.059219 0.745818 0.436459 P\n0.436907 0.057306 0.749035 P\n0.101666 0.294470 0.502967 O\n0.307998 0.527098 0.096694 O\n0.059924 0.906725 0.259410 O\n0.561171 0.092552 0.309166 O\n0.001089 0.813510 0.604044 O\n0.248749 0.604580 0.433710 O\n0.251248 0.076538 0.899250 O\n0.454269 0.237357 0.595172 O\n0.169380 0.409554 0.983249 O\n0.606899 0.427286 0.250393 O\n0.100448 0.753992 0.908756 O\n0.405982 0.005730 0.183635 O\n0.601138 0.996751 0.824061 O\n0.895628 0.247939 0.078925 O\n0.400391 0.572555 0.752399 O\n0.817041 0.599852 0.004685 O\n0.572322 0.756641 0.402264 O\n0.760044 0.908260 0.098066 O\n0.746373 0.402203 0.575749 O\n0.943705 0.175930 0.410578 O\n0.466367 0.907978 0.679825 O\n0.909469 0.097769 0.749317 O\n0.676017 0.466333 0.910340 O\n0.912128 0.668329 0.470335 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Nb",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-Nb-O-P",
"density": 3.274119541525896,
"density_atomic": 0.08156009912286606,
"volume": 490.43589242997456,
"volume_molar": 7.3836849449238136,
"formula_full": "Li4 Mn3 Nb1 Fe2 P6 O24",
"formula_reduced": "Li4Mn3NbFe2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -313.77052405,
"energy_per_atom": -7.84426310125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.76652405,
"band_gap": 0.5375999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:02.354000Z",
"spacegroup": 1
},
{
"id": "mp-776566",
"created_at": "2022-09-04T14:47:40.158592Z",
"structure_string": "Li4 Mn3 Nb1 Cr2 P6 O24\n1.0\n8.553471 0.000000 0.000000\n3.907179 7.695234 0.000000\n4.090170 2.601094 7.516355\nLi Mn Nb Cr P O\n4 3 1 2 6 24\ndirect\n0.256464 0.644344 0.844545 Li\n0.701359 0.357944 0.160790 Li\n0.360679 0.145802 0.695552 Li\n0.148766 0.704414 0.355678 Li\n0.847798 0.850927 0.846918 Mn\n0.653591 0.649747 0.647004 Mn\n0.341678 0.340289 0.341248 Mn\n0.152176 0.151407 0.152777 Nb\n0.992885 0.997260 0.999899 Cr\n0.506374 0.498511 0.497721 Cr\n0.253542 0.938604 0.557037 P\n0.749878 0.059412 0.452849 P\n0.430771 0.749206 0.045684 P\n0.067540 0.450393 0.756332 P\n0.940176 0.563699 0.254961 P\n0.569353 0.250283 0.950116 P\n0.902941 0.500853 0.700955 O\n0.694459 0.904012 0.476237 O\n0.940332 0.742267 0.093698 O\n0.432831 0.702225 0.899695 O\n0.003508 0.397703 0.187229 O\n0.749284 0.565845 0.395408 O\n0.756466 0.099318 0.924533 O\n0.549311 0.409306 0.777333 O\n0.817791 0.022403 0.598655 O\n0.399797 0.745414 0.567113 O\n0.899703 0.098616 0.258703 O\n0.590557 0.817460 0.990219 O\n0.402715 0.173277 0.011911 O\n0.104630 0.914383 0.740642 O\n0.593195 0.251580 0.431590 O\n0.188273 0.992824 0.395787 O\n0.423119 0.593432 0.230147 O\n0.232663 0.902963 0.090816 O\n0.255969 0.425913 0.600370 O\n0.054305 0.586753 0.827033 O\n0.540687 0.310360 0.099598 O\n0.087651 0.248499 0.904687 O\n0.323322 0.088405 0.528697 O\n0.083464 0.530947 0.332835 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Nb",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-Nb-O-P",
"density": 3.219839713970732,
"density_atomic": 0.0808515759760568,
"volume": 494.73370824392475,
"volume_molar": 7.448390074404218,
"formula_full": "Li4 Mn3 Nb1 Cr2 P6 O24",
"formula_reduced": "Li4Mn3NbCr2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -317.65732189,
"energy_per_atom": -7.941433047249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.16732189,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0014011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.399000Z",
"spacegroup": 1
},
{
"id": "mp-1177412",
"created_at": "2022-09-04T14:47:59.539417Z",
"structure_string": "Li4 Mn3 Fe2 Sn1 P6 O24\n1.0\n8.591331 0.000000 0.000000\n3.894466 7.740066 0.000000\n3.909790 2.473226 7.371349\nLi Mn Fe Sn P O\n4 3 2 1 6 24\ndirect\n0.255218 0.646241 0.848413 Li\n0.706336 0.354124 0.151686 Li\n0.361114 0.148297 0.706923 Li\n0.147447 0.702838 0.361078 Li\n0.848628 0.850745 0.847028 Mn\n0.652405 0.650552 0.647867 Mn\n0.345739 0.342759 0.345539 Mn\n0.983538 0.996292 0.996214 Fe\n0.510127 0.500736 0.498063 Fe\n0.148249 0.148439 0.153403 Sn\n0.753784 0.055557 0.444904 P\n0.434219 0.749827 0.052401 P\n0.069326 0.450572 0.756882 P\n0.940635 0.559151 0.256387 P\n0.560010 0.252592 0.944066 P\n0.253125 0.943720 0.561855 P\n0.901228 0.499960 0.707608 O\n0.695370 0.902133 0.471217 O\n0.940700 0.739192 0.095180 O\n0.434646 0.695267 0.907886 O\n0.990865 0.395760 0.190490 O\n0.749171 0.568222 0.398028 O\n0.746445 0.101749 0.923277 O\n0.548936 0.409395 0.763234 O\n0.832581 0.016059 0.587202 O\n0.393237 0.749603 0.577169 O\n0.900725 0.091002 0.240565 O\n0.592441 0.817863 0.991987 O\n0.398771 0.179330 0.997641 O\n0.101560 0.925134 0.749164 O\n0.601329 0.247371 0.425684 O\n0.189833 0.991731 0.398181 O\n0.425970 0.597653 0.242716 O\n0.235015 0.902004 0.094656 O\n0.256114 0.425638 0.598524 O\n0.059053 0.587800 0.827381 O\n0.531735 0.318931 0.094003 O\n0.092552 0.246821 0.902580 O\n0.324798 0.091089 0.532378 O\n0.087028 0.524853 0.333540 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P-Sn",
"density": 3.363268469978409,
"density_atomic": 0.0816033339195102,
"volume": 490.1760513786627,
"volume_molar": 7.379772946458247,
"formula_full": "Li4 Mn3 Fe2 Sn1 P6 O24",
"formula_reduced": "Li4Mn3Fe2Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -305.63409883,
"energy_per_atom": -7.6408524707500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.63009883,
"band_gap": 2.0245999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0182459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.037000Z",
"spacegroup": 1
},
{
"id": "mp-1177457",
"created_at": "2022-09-04T14:46:18.408936Z",
"structure_string": "Li4 Mn2 Fe3 Sn1 P6 O24\n1.0\n8.589280 0.000000 0.000000\n3.884875 7.752906 0.000000\n3.899795 2.482514 7.360875\nLi Mn Fe Sn P O\n4 2 3 1 6 24\ndirect\n0.254280 0.649360 0.848097 Li\n0.707931 0.355717 0.151556 Li\n0.357695 0.150741 0.712358 Li\n0.149845 0.706457 0.358435 Li\n0.979763 0.000391 0.994115 Mn\n0.514506 0.501018 0.496200 Mn\n0.849468 0.852320 0.849033 Fe\n0.651735 0.649505 0.644744 Fe\n0.347899 0.343634 0.351387 Fe\n0.148482 0.148167 0.153989 Sn\n0.753799 0.050224 0.450593 P\n0.441696 0.750679 0.050983 P\n0.057883 0.450756 0.756045 P\n0.947088 0.557464 0.253281 P\n0.555564 0.255734 0.945486 P\n0.254851 0.944649 0.558518 P\n0.893652 0.489981 0.705734 O\n0.692185 0.899138 0.477625 O\n0.948756 0.734134 0.086941 O\n0.448119 0.697249 0.902479 O\n0.988957 0.392969 0.192481 O\n0.757882 0.571800 0.397453 O\n0.739330 0.103224 0.922678 O\n0.546655 0.415840 0.765260 O\n0.828631 0.014190 0.594953 O\n0.399307 0.753073 0.574504 O\n0.904665 0.080636 0.248382 O\n0.599836 0.814182 0.003180 O\n0.393953 0.185973 0.990359 O\n0.103312 0.923016 0.746232 O\n0.603631 0.244380 0.426104 O\n0.190897 0.985200 0.397482 O\n0.425585 0.597480 0.243587 O\n0.243841 0.904828 0.087733 O\n0.247786 0.421286 0.602066 O\n0.044601 0.593958 0.820913 O\n0.527511 0.317034 0.099452 O\n0.079759 0.249578 0.909070 O\n0.321288 0.096648 0.527925 O\n0.097373 0.524385 0.325592 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P-Sn",
"density": 3.3663515047219033,
"density_atomic": 0.08160359085991106,
"volume": 490.1745079903166,
"volume_molar": 7.379749710203579,
"formula_full": "Li4 Mn2 Fe3 Sn1 P6 O24",
"formula_reduced": "Li4Mn2Fe3Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -303.99494049,
"energy_per_atom": -7.599873512249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.40294049,
"band_gap": 2.5061,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 21.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.247000Z",
"spacegroup": 1
},
{
"id": "mp-776752",
"created_at": "2022-09-04T14:46:09.350475Z",
"structure_string": "Li4 Mn2 Fe3 Sb1 P6 O24\n1.0\n8.457093 0.000000 0.000000\n3.649777 7.730493 0.000000\n3.620139 2.366572 7.389405\nLi Mn Fe Sb P O\n4 2 3 1 6 24\ndirect\n0.749173 0.142655 0.355944 Li\n0.283734 0.840748 0.647376 Li\n0.643167 0.280092 0.840321 Li\n0.841886 0.644380 0.287591 Li\n0.013857 0.001243 0.996634 Mn\n0.485210 0.506841 0.500187 Mn\n0.148381 0.150698 0.146337 Fe\n0.347781 0.348439 0.346538 Fe\n0.660268 0.659524 0.662638 Fe\n0.841310 0.834963 0.842510 Sb\n0.071781 0.747108 0.430715 P\n0.430681 0.072980 0.747940 P\n0.746202 0.431705 0.070086 P\n0.250454 0.542557 0.949853 P\n0.551098 0.949876 0.251708 P\n0.941223 0.247660 0.544055 P\n0.108837 0.308603 0.487752 O\n0.323673 0.499131 0.104374 O\n0.068003 0.904848 0.251892 O\n0.534259 0.102264 0.314973 O\n0.067817 0.805637 0.581564 O\n0.254036 0.590131 0.407819 O\n0.244593 0.087986 0.893394 O\n0.426173 0.249506 0.581735 O\n0.171288 0.398568 0.985213 O\n0.593910 0.409085 0.257100 O\n0.103810 0.742126 0.927643 O\n0.393766 0.997961 0.183484 O\n0.581138 0.062980 0.814419 O\n0.890673 0.241256 0.087914 O\n0.404020 0.563026 0.761771 O\n0.810746 0.580280 0.062214 O\n0.562619 0.763065 0.408326 O\n0.747905 0.917755 0.103291 O\n0.756628 0.406282 0.568081 O\n0.953845 0.175929 0.402501 O\n0.477771 0.904191 0.691698 O\n0.927916 0.100805 0.740909 O\n0.687537 0.477171 0.904389 O\n0.902829 0.686944 0.480110 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P-Sb",
"density": 3.42612617151457,
"density_atomic": 0.08279845319383707,
"volume": 483.10081235886327,
"volume_molar": 7.2732527332385555,
"formula_full": "Li4 Mn2 Fe3 Sb1 P6 O24",
"formula_reduced": "Li4Mn2Fe3Sb(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -303.21879072,
"energy_per_atom": -7.580469768,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -276.62679072,
"band_gap": 1.1098999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.0214242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.155000Z",
"spacegroup": 1
},
{
"id": "mp-770860",
"created_at": "2022-09-04T14:40:28.392549Z",
"structure_string": "Li4 Mn2 Fe3 P6 W1 O24\n1.0\n8.582733 0.000000 0.000000\n3.830721 7.742967 0.000000\n3.877333 2.450860 7.390013\nLi Mn Fe P W O\n4 2 3 6 1 24\ndirect\n0.254457 0.649578 0.847964 Li\n0.701852 0.355459 0.155419 Li\n0.355765 0.153565 0.707222 Li\n0.152755 0.701985 0.363703 Li\n0.978636 0.002436 0.990156 Mn\n0.513768 0.501507 0.495683 Mn\n0.651294 0.650277 0.645714 Fe\n0.850618 0.851224 0.849741 Fe\n0.346069 0.343413 0.347920 Fe\n0.949680 0.556944 0.252773 P\n0.554547 0.255743 0.946125 P\n0.253992 0.946344 0.556524 P\n0.752208 0.048271 0.454871 P\n0.444324 0.748601 0.051125 P\n0.056905 0.452734 0.753854 P\n0.145677 0.146588 0.149938 W\n0.528753 0.315368 0.100520 O\n0.320679 0.098468 0.528133 O\n0.099397 0.527565 0.323556 O\n0.948050 0.734015 0.088173 O\n0.002183 0.391618 0.187946 O\n0.761515 0.565659 0.397290 O\n0.736725 0.102100 0.922758 O\n0.546109 0.415948 0.767308 O\n0.827165 0.009977 0.599819 O\n0.399225 0.754554 0.572595 O\n0.902375 0.081355 0.253994 O\n0.602962 0.812664 0.001561 O\n0.389011 0.190437 0.994358 O\n0.103784 0.923204 0.745321 O\n0.601368 0.240776 0.431992 O\n0.188677 0.991140 0.397867 O\n0.431505 0.593153 0.240394 O\n0.248229 0.901882 0.091813 O\n0.244269 0.428017 0.597188 O\n0.042913 0.595295 0.821393 O\n0.082158 0.251582 0.902444 O\n0.891130 0.494135 0.704543 O\n0.691258 0.896054 0.481057 O\n0.448011 0.697367 0.902247 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"P",
"W",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P-W",
"density": 3.5801610367292462,
"density_atomic": 0.08144825391201974,
"volume": 491.1093618189523,
"volume_molar": 7.393824263568752,
"formula_full": "Li4 Mn2 Fe3 P6 W1 O24",
"formula_reduced": "Li4Mn2Fe3P6WO24",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -312.84991327999995,
"energy_per_atom": -7.821247831999999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -281.81991328,
"band_gap": 2.1268,
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"is_magnetic": true,
"total_magnetization": 23.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.079000Z",
"spacegroup": 1
},
{
"id": "mp-757146",
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{
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"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n10.456161 0.000000 0.008123\n0.000000 6.085208 0.000000\n0.011153 0.000000 14.288090\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.997790 0.499247 0.667117 Li\n0.998832 0.000326 0.999597 Li\n0.998832 0.499674 0.999597 Li\n0.998897 0.999523 0.333080 Li\n0.998897 0.500477 0.333080 Li\n0.997790 0.000753 0.667117 Li\n0.501845 0.999793 0.500625 Li\n0.501845 0.500207 0.500625 Li\n0.500878 0.999772 0.166529 Li\n0.500878 0.500228 0.166529 Li\n0.501501 0.999209 0.832997 Li\n0.501501 0.500791 0.832997 Li\n0.218851 0.750000 0.493388 Mn\n0.218631 0.750000 0.826627 Mn\n0.280990 0.250000 0.660096 Mn\n0.280428 0.250000 0.326099 Mn\n0.218777 0.750000 0.159294 Fe\n0.281173 0.250000 0.992247 Fe\n0.719733 0.750000 0.008374 Fe\n0.719772 0.750000 0.341413 Fe\n0.723950 0.750000 0.674471 Co\n0.777096 0.250000 0.839958 Co\n0.779707 0.250000 0.505811 Co\n0.781948 0.250000 0.172685 Co\n0.090801 0.250000 0.806470 P\n0.092506 0.250000 0.138529 P\n0.089669 0.250000 0.472082 P\n0.407827 0.750000 0.304323 P\n0.410236 0.750000 0.638949 P\n0.407446 0.750000 0.973719 P\n0.596327 0.250000 0.360536 P\n0.595759 0.250000 0.027465 P\n0.597009 0.250000 0.693835 P\n0.903538 0.750000 0.861102 P\n0.904308 0.750000 0.193984 P\n0.903316 0.750000 0.528262 P\n0.041920 0.750000 0.235814 O\n0.040485 0.750000 0.570602 O\n0.040789 0.750000 0.903043 O\n0.093851 0.250000 0.579615 O\n0.096579 0.250000 0.913984 O\n0.094667 0.250000 0.245938 O\n0.163844 0.046856 0.094435 O\n0.163844 0.453144 0.094435 O\n0.160267 0.047987 0.427245 O\n0.160267 0.452013 0.427245 O\n0.161077 0.048098 0.760906 O\n0.161077 0.451902 0.760906 O\n0.339328 0.548120 0.594044 O\n0.339328 0.951880 0.594044 O\n0.337038 0.548189 0.259485 O\n0.337038 0.951811 0.259485 O\n0.336565 0.546568 0.929725 O\n0.336565 0.953432 0.929725 O\n0.404874 0.750000 0.411940 O\n0.404887 0.750000 0.081196 O\n0.405256 0.750000 0.746485 O\n0.459114 0.250000 0.402830 O\n0.458009 0.250000 0.068571 O\n0.459677 0.250000 0.736300 O\n0.545740 0.750000 0.263747 O\n0.544390 0.750000 0.931341 O\n0.548241 0.750000 0.598485 O\n0.598676 0.250000 0.253033 O\n0.599165 0.250000 0.919736 O\n0.598929 0.250000 0.586312 O\n0.666774 0.047940 0.072410 O\n0.667275 0.047754 0.405473 O\n0.667525 0.046207 0.738252 O\n0.667525 0.453792 0.738252 O\n0.666774 0.452060 0.072410 O\n0.667275 0.452246 0.405473 O\n0.833501 0.545484 0.904837 O\n0.833501 0.954516 0.904837 O\n0.833808 0.545705 0.238290 O\n0.832321 0.545869 0.572671 O\n0.833808 0.954295 0.238290 O\n0.832321 0.954131 0.572671 O\n0.901840 0.750000 0.753207 O\n0.902749 0.750000 0.420876 O\n0.903164 0.750000 0.086361 O\n0.952618 0.250000 0.766557 O\n0.954719 0.250000 0.097405 O\n0.951732 0.250000 0.431472 O\n",
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{
"id": "mp-1177594",
"created_at": "2022-09-04T14:45:10.455783Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.090374 0.000000 0.000000\n0.000000 10.464244 0.000000\n0.000000 0.013108 14.301449\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.749354 0.001486 0.667058 Li\n0.250310 0.001112 0.999681 Li\n0.749690 0.001112 0.999681 Li\n0.250372 0.001448 0.333333 Li\n0.749628 0.001448 0.333333 Li\n0.250646 0.001486 0.667058 Li\n0.250556 0.498764 0.500579 Li\n0.749444 0.498764 0.500579 Li\n0.250532 0.498544 0.166989 Li\n0.749468 0.498544 0.166989 Li\n0.250960 0.498880 0.832974 Li\n0.749040 0.498880 0.832974 Li\n0.500000 0.781289 0.160036 Mn\n0.000000 0.718590 0.660210 Mn\n0.000000 0.719595 0.993066 Mn\n0.000000 0.719193 0.326987 Mn\n0.500000 0.781331 0.492837 Fe\n0.500000 0.781485 0.825420 Fe\n0.500000 0.279876 0.007876 Fe\n0.500000 0.279794 0.341716 Fe\n0.500000 0.276987 0.674031 Co\n0.000000 0.222024 0.840009 Co\n0.000000 0.218884 0.506482 Co\n0.000000 0.218519 0.172787 Co\n0.000000 0.908939 0.806459 P\n0.000000 0.909547 0.139014 P\n0.000000 0.908701 0.473364 P\n0.500000 0.591824 0.305973 P\n0.500000 0.592500 0.638378 P\n0.500000 0.592419 0.970896 P\n0.000000 0.403455 0.361107 P\n0.000000 0.403567 0.027734 P\n0.000000 0.403024 0.694209 P\n0.500000 0.095331 0.860427 P\n0.500000 0.096614 0.194288 P\n0.500000 0.096092 0.527615 P\n0.500000 0.959676 0.237063 O\n0.500000 0.958697 0.569429 O\n0.500000 0.957622 0.902001 O\n0.000000 0.906253 0.580594 O\n0.000000 0.906078 0.913906 O\n0.000000 0.905819 0.246351 O\n0.201690 0.838828 0.094357 O\n0.798310 0.838828 0.094357 O\n0.202883 0.837339 0.429488 O\n0.797117 0.837339 0.429488 O\n0.202774 0.837052 0.762802 O\n0.797226 0.837052 0.762802 O\n0.701456 0.663115 0.592875 O\n0.298544 0.663115 0.592875 O\n0.702238 0.662166 0.260894 O\n0.297762 0.662166 0.260894 O\n0.701854 0.663233 0.926186 O\n0.298146 0.663233 0.926186 O\n0.500000 0.595702 0.413259 O\n0.500000 0.595165 0.078531 O\n0.500000 0.596946 0.745951 O\n0.000000 0.540402 0.403008 O\n0.000000 0.540651 0.069517 O\n0.000000 0.540246 0.736291 O\n0.500000 0.454549 0.264710 O\n0.500000 0.454800 0.930499 O\n0.500000 0.453936 0.599036 O\n0.000000 0.401636 0.253338 O\n0.000000 0.401317 0.920055 O\n0.000000 0.401470 0.586590 O\n0.202262 0.332620 0.072303 O\n0.202143 0.332438 0.405716 O\n0.203530 0.332274 0.738362 O\n0.796470 0.332274 0.738362 O\n0.797738 0.332620 0.072303 O\n0.797857 0.332438 0.405716 O\n0.704200 0.165397 0.904259 O\n0.295800 0.165397 0.904259 O\n0.704296 0.167048 0.238082 O\n0.703280 0.167651 0.571823 O\n0.295704 0.167048 0.238082 O\n0.296720 0.167651 0.571823 O\n0.500000 0.098308 0.752618 O\n0.500000 0.096657 0.420058 O\n0.500000 0.096363 0.086661 O\n0.000000 0.045866 0.764640 O\n0.000000 0.047422 0.098062 O\n0.000000 0.046053 0.431377 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.464855412752523,
"density_atomic": 0.09216105206779897,
"volume": 911.4479285480028,
"volume_molar": 6.534366334674399,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -633.8447425300001,
"energy_per_atom": -7.545770744404763,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -578.62074253,
"band_gap": 2.3362,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 48.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.731000Z",
"spacegroup": 6
}
]
}