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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12143",
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"results": [
{
"id": "mp-1247645",
"created_at": "2022-09-04T14:44:56.112370Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O84\n1.0\n11.231266 -0.038438 -0.122547\n-0.052294 15.562583 -0.020435\n-0.120318 -0.011085 11.183933\nSr Ca Ti Mn O\n4 28 12 20 84\ndirect\n0.981400 0.124179 0.526485 Sr\n0.509897 0.387331 0.990976 Sr\n0.245967 0.385540 0.227353 Sr\n0.227559 0.121794 0.218234 Sr\n0.976451 0.117481 0.019566 Ca\n0.994412 0.620016 0.525155 Ca\n0.989710 0.618342 0.001459 Ca\n0.542091 0.120914 0.480523 Ca\n0.545272 0.123278 0.983639 Ca\n0.534403 0.629059 0.513859 Ca\n0.544127 0.622288 0.971127 Ca\n0.493144 0.376841 0.523374 Ca\n0.536649 0.857218 0.977644 Ca\n0.488248 0.863936 0.501430 Ca\n0.963273 0.388528 0.008106 Ca\n0.953353 0.387564 0.511179 Ca\n0.955575 0.876323 0.997255 Ca\n0.962814 0.867742 0.515737 Ca\n0.233541 0.405005 0.754882 Ca\n0.238091 0.881128 0.276227 Ca\n0.227009 0.863030 0.721098 Ca\n0.749184 0.379936 0.253855 Ca\n0.725313 0.393051 0.762533 Ca\n0.744698 0.859140 0.244164 Ca\n0.719699 0.863503 0.739070 Ca\n0.230144 0.108975 0.740889 Ca\n0.244310 0.620287 0.274400 Ca\n0.264752 0.628201 0.718570 Ca\n0.762033 0.121062 0.247199 Ca\n0.766274 0.127731 0.753021 Ca\n0.766262 0.614343 0.252143 Ca\n0.770695 0.625410 0.750998 Ca\n0.983836 0.992740 0.263687 Ti\n0.980992 0.992048 0.759018 Ti\n0.001712 0.500549 0.258359 Ti\n0.238221 0.968942 0.020685 Ti\n0.230811 0.997905 0.512366 Ti\n0.249733 0.528265 0.005845 Ti\n0.262724 0.240925 0.933261 Ti\n0.260665 0.238690 0.450927 Ti\n0.264453 0.743879 0.977665 Ti\n0.982106 0.253512 0.269425 Ti\n-0.000763 0.259086 0.779044 Ti\n0.998700 0.746848 0.271763 Ti\n0.994977 0.500435 0.756699 Mn\n0.503386 0.986052 0.221441 Mn\n0.502848 0.997655 0.723553 Mn\n0.507340 0.495939 0.248947 Mn\n0.491507 0.503786 0.748077 Mn\n0.231015 0.493149 0.508269 Mn\n0.742587 0.998877 0.988683 Mn\n0.739432 0.995764 0.486579 Mn\n0.752233 0.503482 0.003333 Mn\n0.738150 0.500211 0.506063 Mn\n0.243849 0.745596 0.492834 Mn\n0.747931 0.250729 0.005839 Mn\n0.740939 0.250070 0.503590 Mn\n0.759908 0.747388 0.996990 Mn\n0.748783 0.748568 0.501489 Mn\n0.999928 0.751026 0.751984 Mn\n0.510237 0.257914 0.262008 Mn\n0.508867 0.248376 0.754849 Mn\n0.514345 0.750498 0.263093 Mn\n0.499173 0.748115 0.743720 Mn\n0.097356 0.770012 0.605085 O\n0.568336 0.249473 0.099358 O\n0.568568 0.247951 0.590710 O\n0.606744 0.762690 0.118987 O\n0.605101 0.763822 0.596820 O\n0.387347 0.191407 0.367368 O\n0.390718 0.182194 0.865776 O\n0.408369 0.694967 0.368690 O\n0.411362 0.734257 0.924917 O\n0.911987 0.247644 0.408224 O\n0.925764 0.241197 0.916353 O\n0.910585 0.729057 0.400890 O\n0.915711 0.738696 0.901409 O\n0.157968 0.249099 0.321222 O\n0.179640 0.255966 0.788648 O\n0.164076 0.750071 0.313358 O\n0.176317 0.742420 0.844647 O\n0.657458 0.226494 0.350209 O\n0.661733 0.234122 0.853155 O\n0.663057 0.724696 0.349512 O\n0.644493 0.731146 0.849391 O\n0.356672 0.760609 0.641158 O\n0.854587 0.267025 0.156835 O\n0.888216 0.263526 0.653672 O\n0.890793 0.775352 0.146648 O\n0.848324 0.774016 0.642524 O\n0.360490 0.517493 0.162327 O\n0.345528 0.495299 0.640482 O\n0.355959 0.019975 0.112827 O\n0.360275 0.030130 0.614844 O\n0.867823 0.484248 0.149353 O\n0.845111 0.477903 0.641635 O\n0.861269 0.975563 0.158213 O\n0.858771 0.979286 0.656261 O\n0.167577 0.016287 0.359558 O\n0.231216 0.987265 0.862767 O\n0.155215 0.497179 0.348572 O\n0.161193 0.530584 0.865132 O\n0.625534 0.030416 0.334834 O\n0.629643 0.039529 0.833659 O\n0.631998 0.526683 0.362468 O\n0.638599 0.515327 0.856089 O\n0.391015 0.518146 0.912024 O\n0.892670 0.014309 0.396311 O\n0.898101 0.009608 0.901309 O\n0.904884 0.514859 0.388296 O\n0.893818 0.511063 0.895270 O\n0.120217 0.480249 0.093805 O\n0.091744 0.473191 0.616189 O\n0.101520 0.987814 0.103234 O\n0.108030 0.983209 0.614609 O\n0.612781 0.503315 0.115968 O\n0.594454 0.488862 0.611681 O\n0.596760 0.984881 0.073022 O\n0.597607 0.981704 0.574790 O\n0.009161 0.373315 0.265060 O\n0.020596 0.376915 0.803964 O\n0.016472 0.878404 0.301263 O\n0.024900 0.880076 0.796438 O\n0.464713 0.381405 0.308347 O\n0.484174 0.377710 0.767037 O\n0.453780 0.868743 0.284805 O\n0.500684 0.872606 0.774034 O\n0.480073 0.625740 0.721720 O\n0.994984 0.128249 0.230281 O\n0.016756 0.118191 0.752268 O\n0.011356 0.625543 0.221014 O\n0.985551 0.624919 0.724636 O\n0.174355 0.169530 0.019031 O\n0.201322 0.154599 0.543964 O\n0.220333 0.645067 0.058547 O\n0.215181 0.618671 0.508913 O\n0.757098 0.123830 0.036044 O\n0.750469 0.124566 0.539815 O\n0.764144 0.626601 0.035092 O\n0.751103 0.625517 0.541878 O\n0.279898 0.347647 0.510295 O\n0.292368 0.342520 0.005642 O\n0.276810 0.886892 0.484151 O\n0.257288 0.851052 0.056765 O\n0.743745 0.376232 0.464649 O\n0.747675 0.375821 0.977572 O\n0.755005 0.870990 0.452117 O\n0.747646 0.874766 0.956948 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.814394806269983,
"density_atomic": 0.07572047756777603,
"volume": 1954.557139018674,
"volume_molar": 7.9531204152927994,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O84",
"formula_reduced": "SrCa7Ti3Mn5O21",
"formula_anonymous": "AB3C5D7E21",
"energy": -1189.27933471,
"energy_per_atom": -8.035671180472974,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1098.21133471,
"band_gap": 0.2710999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 83.9997689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.739000Z",
"spacegroup": 1
},
{
"id": "mp-704101",
"created_at": "2022-09-04T14:46:56.835531Z",
"structure_string": "Mn16 C60 S16 O60\n1.0\n15.693284 0.000000 0.000000\n0.000000 9.421961 0.000000\n0.000000 1.899091 18.325886\nMn C S O\n16 60 16 60\ndirect\n0.612112 0.772418 0.882738 Mn\n0.387888 0.227582 0.117262 Mn\n0.112112 0.227582 0.617262 Mn\n0.555033 0.955593 0.258068 Mn\n0.528641 0.269390 0.391085 Mn\n0.141939 0.703757 0.309564 Mn\n0.055033 0.044407 0.241932 Mn\n0.887888 0.772418 0.382738 Mn\n0.358061 0.703757 0.809564 Mn\n0.971359 0.269390 0.891085 Mn\n0.444967 0.044407 0.741932 Mn\n0.471359 0.730610 0.608915 Mn\n0.944967 0.955593 0.758068 Mn\n0.641939 0.296243 0.190436 Mn\n0.858061 0.296243 0.690436 Mn\n0.028641 0.730610 0.108915 Mn\n0.883077 0.441674 0.620887 C\n0.200126 0.788322 0.379695 C\n0.052672 0.886732 0.773694 C\n0.028184 0.431370 0.910845 C\n0.028605 0.228294 0.543419 C\n0.598600 0.572021 0.881192 C\n0.265787 0.604674 0.781574 C\n0.318320 0.224534 0.201154 C\n0.116923 0.558326 0.379113 C\n0.137095 0.647224 0.102604 C\n0.906991 0.783313 0.798998 C\n0.093009 0.216687 0.201002 C\n0.098600 0.427979 0.618808 C\n0.862905 0.352776 0.897396 C\n0.702753 0.739686 0.946972 C\n0.471395 0.228294 0.043419 C\n0.872005 0.971161 0.386654 C\n0.406991 0.216687 0.701002 C\n0.035921 0.799283 0.012235 C\n0.971395 0.771706 0.456581 C\n0.700126 0.211678 0.120305 C\n0.627995 0.971161 0.886654 C\n0.535921 0.200717 0.487765 C\n0.447328 0.886732 0.273694 C\n0.073684 0.097904 0.332808 C\n0.076065 0.174621 0.885230 C\n0.799874 0.211678 0.620305 C\n0.528184 0.568630 0.589155 C\n0.528605 0.771706 0.956581 C\n0.616923 0.441674 0.120887 C\n0.765787 0.395326 0.718426 C\n0.202753 0.260314 0.553028 C\n0.372005 0.028839 0.113346 C\n0.299874 0.788322 0.879695 C\n0.401400 0.427979 0.118808 C\n0.797247 0.739686 0.446972 C\n0.423935 0.174621 0.385230 C\n0.971816 0.568630 0.089155 C\n0.964079 0.200717 0.987765 C\n0.926316 0.902096 0.667192 C\n0.181680 0.224534 0.701154 C\n0.734213 0.395326 0.218426 C\n0.426316 0.097904 0.832808 C\n0.681680 0.775466 0.798846 C\n0.127995 0.028839 0.613346 C\n0.471816 0.431370 0.410845 C\n0.637095 0.352776 0.397396 C\n0.297247 0.260314 0.053028 C\n0.383077 0.558326 0.879113 C\n0.923935 0.825379 0.114770 C\n0.947328 0.113268 0.226306 C\n0.362905 0.647224 0.602604 C\n0.573684 0.902096 0.167192 C\n0.818320 0.775466 0.298846 C\n0.593009 0.783313 0.298998 C\n0.901400 0.572021 0.381192 C\n0.576065 0.825379 0.614770 C\n0.234213 0.604674 0.281574 C\n0.552672 0.113268 0.726306 C\n0.464079 0.799283 0.512235 C\n0.474739 0.646536 0.735543 S\n0.007465 0.816709 0.299070 S\n0.025261 0.646536 0.235543 S\n0.819399 0.092077 0.773806 S\n0.507465 0.183291 0.200930 S\n0.180601 0.907923 0.226194 S\n0.492535 0.816709 0.799070 S\n0.525261 0.353464 0.264457 S\n0.974739 0.353464 0.764457 S\n0.992535 0.183291 0.700930 S\n0.319399 0.907923 0.726194 S\n0.680601 0.092077 0.273806 S\n0.401692 0.943260 0.637372 S\n0.901692 0.056740 0.862628 S\n0.098308 0.943260 0.137372 S\n0.598308 0.056740 0.362628 S\n0.959532 0.154752 0.048538 O\n0.796020 0.401509 0.904262 O\n0.613014 0.670543 0.325596 O\n0.409920 0.132323 0.890291 O\n0.525918 0.227473 0.001521 O\n0.909920 0.867677 0.609709 O\n0.906709 0.449921 0.381989 O\n0.641099 0.883333 0.614454 O\n0.264483 0.837355 0.926744 O\n0.566580 0.469153 0.575829 O\n0.358901 0.116667 0.385546 O\n0.379350 0.840095 0.285235 O\n0.277897 0.225362 0.253305 O\n0.222103 0.225362 0.753305 O\n0.759938 0.719650 0.986217 O\n0.974082 0.227473 0.501521 O\n0.296020 0.598491 0.595738 O\n0.386986 0.329457 0.674404 O\n0.722103 0.774638 0.746695 O\n0.764483 0.162645 0.573256 O\n0.040468 0.845248 0.951462 O\n0.459532 0.845248 0.451462 O\n0.707138 0.460589 0.734858 O\n0.620650 0.159905 0.714765 O\n0.792862 0.460589 0.234858 O\n0.093291 0.550079 0.618011 O\n0.105090 0.467423 0.426083 O\n0.406709 0.550079 0.118011 O\n0.292862 0.539411 0.265142 O\n0.894910 0.532577 0.573917 O\n0.359895 0.910019 0.107069 O\n0.777897 0.774638 0.246695 O\n0.141099 0.116667 0.885546 O\n0.590080 0.867677 0.109709 O\n0.066580 0.530847 0.924171 O\n0.640105 0.089981 0.892931 O\n0.259938 0.280350 0.513783 O\n0.474082 0.772527 0.998479 O\n0.433420 0.530847 0.424171 O\n0.113014 0.329457 0.174404 O\n0.879350 0.159905 0.214765 O\n0.240062 0.280350 0.013783 O\n0.203980 0.598491 0.095738 O\n0.886986 0.670543 0.825596 O\n0.859895 0.089981 0.392931 O\n0.933420 0.469153 0.075829 O\n0.090080 0.132323 0.390291 O\n0.703980 0.401509 0.404262 O\n0.540468 0.154752 0.548538 O\n0.735517 0.162645 0.073256 O\n0.394910 0.467423 0.926083 O\n0.140105 0.910019 0.607069 O\n0.207138 0.539411 0.765142 O\n0.235517 0.837355 0.426744 O\n0.025918 0.772527 0.498479 O\n0.593291 0.449921 0.881989 O\n0.740062 0.719650 0.486217 O\n0.120650 0.840095 0.785235 O\n0.605090 0.532577 0.073917 O\n0.858901 0.883333 0.114454 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Mn",
"C",
"S",
"O"
],
"chemical_system": "C-Mn-O-S",
"density": 1.882967139007817,
"density_atomic": 0.05609491197711579,
"volume": 2709.693172564549,
"volume_molar": 10.73562743525966,
"formula_full": "Mn16 C60 S16 O60",
"formula_reduced": "Mn4C15S4O15",
"formula_anonymous": "A4B4C15D15",
"energy": -1174.21008829,
"energy_per_atom": -7.725066370328947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1098.25408829,
"band_gap": 1.9026,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1097215,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.699000Z",
"spacegroup": 14
},
{
"id": "mp-1215058",
"created_at": "2022-09-04T14:39:07.895609Z",
"structure_string": "Ba6 Na12 Ge48 O108\n1.0\n-5.856504 -10.143763 -0.000000\n-5.856504 10.143763 0.000000\n0.000000 0.000000 -19.558096\nBa Na Ge O\n6 12 48 108\ndirect\n0.665776 0.665776 0.750000 Ba\n0.334224 0.334224 0.250000 Ba\n0.000000 0.334224 0.750000 Ba\n1.000000 0.665776 0.250000 Ba\n0.334224 0.000000 0.750000 Ba\n0.665776 1.000000 0.250000 Ba\n0.993014 0.329725 0.963376 Na\n0.006986 0.670275 0.036624 Na\n0.336711 0.006986 0.963376 Na\n0.663289 0.670275 0.536624 Na\n0.663289 0.993014 0.036624 Na\n0.336711 0.329725 0.463376 Na\n0.670275 0.663289 0.963376 Na\n0.329725 0.993014 0.536624 Na\n0.329725 0.336711 0.036624 Na\n0.670275 0.006986 0.463376 Na\n0.006986 0.336711 0.536624 Na\n0.993014 0.663289 0.463376 Na\n0.666667 0.333333 0.977258 Ge\n0.333333 0.666667 0.022742 Ge\n0.333333 0.666667 0.522742 Ge\n0.666667 0.333333 0.477258 Ge\n0.666667 0.333333 0.727176 Ge\n0.333333 0.666667 0.272824 Ge\n0.333333 0.666667 0.772824 Ge\n0.666667 0.333333 0.227176 Ge\n-0.000000 -0.000000 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{
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"formula_full": "Sr20 Ca12 Ti20 Mn12 O80",
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"updated_at": "2021-11-28T01:35:28.041000Z",
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},
{
"id": "mp-646967",
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"structure_string": "Na16 B40 H24 O80\n1.0\n6.625235 0.000000 0.000000\n0.000000 11.279410 0.000000\n0.000000 1.383524 21.030993\nNa B H O\n16 40 24 80\ndirect\n0.004350 0.939742 0.725357 Na\n0.504350 0.060258 0.774643 Na\n0.995650 0.060258 0.274643 Na\n0.495650 0.939742 0.225357 Na\n0.610791 0.561846 0.764787 Na\n0.110791 0.438154 0.735213 Na\n0.389209 0.438154 0.235213 Na\n0.889209 0.561846 0.264787 Na\n0.049607 0.845431 0.542438 Na\n0.549607 0.154569 0.957562 Na\n0.950393 0.154569 0.457562 Na\n0.450393 0.845431 0.042438 Na\n0.349929 0.529264 0.595952 Na\n0.849929 0.470736 0.904048 Na\n0.650071 0.470736 0.404048 Na\n0.150071 0.529264 0.095952 Na\n0.287562 0.741462 0.663460 B\n0.787562 0.258538 0.836540 B\n0.712438 0.258538 0.336540 B\n0.212438 0.741462 0.163460 B\n0.641799 0.797398 0.669241 B\n0.141799 0.202602 0.830759 B\n0.358201 0.202602 0.330759 B\n0.858201 0.797398 0.169241 B\n0.387659 0.957719 0.644960 B\n0.887659 0.042281 0.855040 B\n0.612341 0.042281 0.355040 B\n0.112341 0.957719 0.144960 B\n0.333705 0.110050 0.553756 B\n0.833705 0.889950 0.946244 B\n0.666295 0.889950 0.446244 B\n0.166295 0.110050 0.053756 B\n0.215488 0.160457 0.661087 B\n0.715488 0.839543 0.838913 B\n0.784512 0.839543 0.338913 B\n0.284512 0.160457 0.161087 B\n0.502599 0.296211 0.684833 B\n0.002599 0.703789 0.815167 B\n0.497401 0.703789 0.315167 B\n0.997401 0.296211 0.184833 B\n0.854012 0.238668 0.673220 B\n0.354012 0.761332 0.826780 B\n0.145988 0.761332 0.326780 B\n0.645988 0.238668 0.173220 B\n0.755337 0.451209 0.645946 B\n0.255337 0.548791 0.854054 B\n0.244663 0.548791 0.354054 B\n0.744663 0.451209 0.145946 B\n0.814119 0.577584 0.545559 B\n0.314119 0.422416 0.954441 B\n0.185881 0.422416 0.454441 B\n0.685881 0.577584 0.045559 B\n0.930073 0.653440 0.649233 B\n0.430073 0.346560 0.850767 B\n0.069927 0.346560 0.350767 B\n0.569927 0.653440 0.149233 B\n0.313317 0.638374 0.480238 H\n0.813317 0.361626 0.019762 H\n0.686683 0.361626 0.519762 H\n0.186683 0.638374 0.980238 H\n0.462150 0.729904 0.509707 H\n0.962150 0.270096 0.990293 H\n0.537850 0.270096 0.490293 H\n0.037850 0.729904 0.009707 H\n0.731568 0.026533 0.568553 H\n0.231568 0.973467 0.931447 H\n0.268432 0.973467 0.431447 H\n0.768432 0.026533 0.068553 H\n0.920865 0.069950 0.602168 H\n0.420865 0.930050 0.897832 H\n0.079135 0.930050 0.397832 H\n0.579135 0.069950 0.102168 H\n0.443230 0.094142 0.466350 H\n0.943230 0.905858 0.033650 H\n0.556770 0.905858 0.533650 H\n0.056770 0.094142 0.966350 H\n0.823613 0.668629 0.457899 H\n0.323613 0.331371 0.042101 H\n0.176387 0.331371 0.542101 H\n0.676387 0.668629 0.957899 H\n0.150560 0.650542 0.668008 O\n0.650560 0.349458 0.831992 O\n0.849440 0.349458 0.331992 O\n0.349440 0.650542 0.168008 O\n0.489838 0.708995 0.674993 O\n0.989838 0.291005 0.825007 O\n0.510162 0.291005 0.325007 O\n0.010162 0.708995 0.174993 O\n0.840021 0.766835 0.667341 O\n0.340021 0.233165 0.832659 O\n0.159979 0.233165 0.332659 O\n0.659979 0.766835 0.167341 O\n0.239163 0.856745 0.645518 O\n0.739163 0.143255 0.854482 O\n0.760837 0.143255 0.354482 O\n0.260837 0.856745 0.145518 O\n0.588294 0.915226 0.666265 O\n0.088294 0.084774 0.833735 O\n0.411706 0.084774 0.333735 O\n0.911706 0.915226 0.166265 O\n0.308920 0.048503 0.682894 O\n0.808920 0.951497 0.817106 O\n0.691080 0.951497 0.317106 O\n0.191080 0.048503 0.182894 O\n0.411834 0.001533 0.575626 O\n0.911834 0.998467 0.924374 O\n0.588166 0.998467 0.424374 O\n0.088166 0.001533 0.075626 O\n0.233685 0.184956 0.590490 O\n0.733685 0.815044 0.909510 O\n0.766315 0.815044 0.409510 O\n0.266315 0.184956 0.090490 O\n0.356285 0.148064 0.490025 O\n0.856285 0.851936 0.009975 O\n0.643715 0.851936 0.509975 O\n0.143715 0.148064 0.990025 O\n0.994368 0.149154 0.676927 O\n0.494368 0.850846 0.823073 O\n0.005632 0.850846 0.323073 O\n0.505632 0.149154 0.176927 O\n0.304167 0.264334 0.690780 O\n0.804167 0.735666 0.809220 O\n0.695833 0.735666 0.309220 O\n0.195833 0.264334 0.190780 O\n0.654490 0.209046 0.690532 O\n0.154490 0.790954 0.809468 O\n0.345510 0.790954 0.309468 O\n0.845510 0.209046 0.190532 O\n0.552597 0.414410 0.673226 O\n0.052597 0.585590 0.826774 O\n0.447403 0.585590 0.326774 O\n0.947403 0.414410 0.173226 O\n0.901650 0.352197 0.653124 O\n0.401650 0.647803 0.846876 O\n0.098350 0.647803 0.346876 O\n0.598350 0.352197 0.153124 O\n0.834103 0.549120 0.679402 O\n0.334103 0.450880 0.820598 O\n0.165897 0.450880 0.320598 O\n0.665897 0.549120 0.179402 O\n0.719081 0.480709 0.576291 O\n0.219081 0.519291 0.923709 O\n0.280919 0.519291 0.423709 O\n0.780919 0.480709 0.076291 O\n0.789267 0.591014 0.479949 O\n0.289267 0.408986 0.020051 O\n0.210733 0.408986 0.520051 O\n0.710733 0.591014 0.979949 O\n0.925680 0.654855 0.578205 O\n0.425680 0.345145 0.921795 O\n0.074320 0.345145 0.421795 O\n0.574320 0.654855 0.078205 O\n0.333272 0.687202 0.517064 O\n0.833272 0.312798 0.982936 O\n0.666728 0.312798 0.482936 O\n0.166728 0.687202 0.017064 O\n0.875965 0.039949 0.561562 O\n0.375965 0.960051 0.938438 O\n0.124035 0.960051 0.438438 O\n0.624035 0.039949 0.061562 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Na",
"B",
"H",
"O"
],
"chemical_system": "B-H-Na-O",
"density": 2.22348311053964,
"density_atomic": 0.10180580282252454,
"volume": 1571.6196480364083,
"volume_molar": 5.915321713535568,
"formula_full": "Na16 B40 H24 O80",
"formula_reduced": "Na2B5H3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -1155.48000558,
"energy_per_atom": -7.221750034874999,
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"band_gap": 4.9795,
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"is_magnetic": false,
"total_magnetization": 9.62e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.946000Z",
"spacegroup": 14
},
{
"id": "mp-1247614",
"created_at": "2022-09-04T14:47:55.096315Z",
"structure_string": "Ca32 Ti12 Mn20 O84\n1.0\n11.149354 -0.042988 -0.131916\n-0.058359 15.464355 -0.008642\n-0.129132 -0.002747 11.121044\nCa Ti Mn O\n32 12 20 84\ndirect\n0.974567 0.122597 0.531545 Ca\n0.978549 0.118690 0.024092 Ca\n0.996931 0.619556 0.526434 Ca\n0.994594 0.618146 0.001145 Ca\n0.539634 0.120038 0.482290 Ca\n0.540594 0.124215 0.986489 Ca\n0.533533 0.627356 0.513314 Ca\n0.544613 0.621705 0.971851 Ca\n0.509477 0.388763 0.987831 Ca\n0.487281 0.376079 0.523285 Ca\n0.535538 0.857907 0.975220 Ca\n0.489384 0.863586 0.500163 Ca\n0.963507 0.387076 0.007927 Ca\n0.956304 0.386209 0.510049 Ca\n0.956548 0.878404 0.997168 Ca\n0.964953 0.868460 0.515302 Ca\n0.243670 0.390554 0.225419 Ca\n0.233048 0.403292 0.759740 Ca\n0.241291 0.880983 0.275492 Ca\n0.229708 0.863326 0.720199 Ca\n0.745982 0.375405 0.251653 Ca\n0.724628 0.388604 0.762325 Ca\n0.741956 0.861831 0.241585 Ca\n0.717874 0.864893 0.736862 Ca\n0.223451 0.121322 0.217367 Ca\n0.228869 0.115219 0.733074 Ca\n0.244702 0.618370 0.273580 Ca\n0.263200 0.625436 0.718784 Ca\n0.765790 0.121243 0.252064 Ca\n0.765053 0.127342 0.753896 Ca\n0.768524 0.612788 0.256436 Ca\n0.771173 0.625496 0.751981 Ca\n0.988639 0.994918 0.265662 Ti\n0.982772 0.994035 0.757357 Ti\n0.002095 0.498866 0.258852 Ti\n0.241333 0.973373 0.019312 Ti\n0.232649 0.002776 0.507500 Ti\n0.253171 0.521655 0.007037 Ti\n0.263681 0.245054 0.938652 Ti\n0.255515 0.238967 0.440302 Ti\n0.264863 0.743321 0.978960 Ti\n0.988279 0.251933 0.271875 Ti\n0.994319 0.257561 0.777207 Ti\n0.999402 0.746973 0.271662 Ti\n0.994296 0.499262 0.757535 Mn\n0.501296 0.989112 0.223387 Mn\n0.499012 0.999578 0.721636 Mn\n0.504730 0.489702 0.247781 Mn\n0.493292 0.501976 0.750488 Mn\n0.232184 0.488667 0.507192 Mn\n0.741584 0.000649 0.988863 Mn\n0.742592 0.995693 0.487234 Mn\n0.751336 0.502056 0.004600 Mn\n0.738718 0.498176 0.506602 Mn\n0.244999 0.743844 0.491432 Mn\n0.745271 0.250513 0.007794 Mn\n0.742960 0.249866 0.504288 Mn\n0.760214 0.747806 0.998185 Mn\n0.749714 0.747882 0.501228 Mn\n0.000896 0.751673 0.752553 Mn\n0.503742 0.256778 0.260475 Mn\n0.507809 0.247248 0.756582 Mn\n0.514439 0.750580 0.262394 Mn\n0.497768 0.747350 0.742963 Mn\n0.098142 0.769494 0.605179 O\n0.561330 0.258544 0.094201 O\n0.566718 0.247914 0.590869 O\n0.606646 0.764814 0.118809 O\n0.605782 0.763459 0.595701 O\n0.384168 0.185156 0.365849 O\n0.388096 0.184235 0.867385 O\n0.407981 0.694666 0.368155 O\n0.411664 0.733073 0.924432 O\n0.924481 0.240274 0.415845 O\n0.923489 0.239417 0.916955 O\n0.910518 0.728518 0.402071 O\n0.916459 0.738725 0.902172 O\n0.168370 0.252959 0.297343 O\n0.176064 0.255143 0.794210 O\n0.165841 0.749308 0.313268 O\n0.175506 0.741626 0.845699 O\n0.658121 0.228365 0.349273 O\n0.661131 0.232525 0.853986 O\n0.662970 0.723334 0.349361 O\n0.643472 0.732416 0.849234 O\n0.355437 0.758189 0.640164 O\n0.857703 0.264078 0.159240 O\n0.874925 0.265991 0.656760 O\n0.891434 0.777321 0.146790 O\n0.849048 0.774085 0.643677 O\n0.357520 0.512185 0.162810 O\n0.347597 0.489336 0.640418 O\n0.354035 0.028903 0.117111 O\n0.364573 0.043321 0.602902 O\n0.866121 0.481586 0.152232 O\n0.845646 0.477084 0.643362 O\n0.862766 0.978125 0.160821 O\n0.859437 0.978206 0.654866 O\n0.176212 0.017568 0.350433 O\n0.236237 0.994533 0.860290 O\n0.160230 0.492924 0.346364 O\n0.161707 0.527415 0.866193 O\n0.628518 0.029537 0.336882 O\n0.625022 0.040233 0.835164 O\n0.630284 0.521839 0.360841 O\n0.640748 0.516036 0.855670 O\n0.395198 0.516152 0.912619 O\n0.900137 0.017232 0.402153 O\n0.897768 0.014186 0.899520 O\n0.907586 0.516848 0.391237 O\n0.895178 0.511102 0.898794 O\n0.118856 0.476259 0.097946 O\n0.092668 0.473073 0.617714 O\n0.101129 0.989702 0.097592 O\n0.109855 0.988056 0.613184 O\n0.606982 0.494988 0.111793 O\n0.594240 0.485180 0.612803 O\n0.595164 0.983886 0.074872 O\n0.601448 0.979612 0.577468 O\n0.005361 0.372777 0.276412 O\n0.018144 0.376244 0.803254 O\n0.021169 0.879080 0.302093 O\n0.028739 0.882432 0.797420 O\n0.449262 0.379255 0.311551 O\n0.487957 0.376665 0.777414 O\n0.454790 0.869737 0.285756 O\n0.493287 0.873397 0.770748 O\n0.479383 0.623833 0.720848 O\n0.003056 0.126666 0.231568 O\n0.012831 0.122438 0.743078 O\n0.011890 0.625272 0.220494 O\n0.987413 0.623882 0.726673 O\n0.177116 0.176522 0.033145 O\n0.182099 0.158718 0.532746 O\n0.223981 0.641630 0.057947 O\n0.217190 0.614273 0.508482 O\n0.752867 0.124435 0.041005 O\n0.754170 0.124665 0.540020 O\n0.760533 0.624893 0.039202 O\n0.749610 0.624636 0.541991 O\n0.272310 0.347055 0.506542 O\n0.292661 0.353642 0.998146 O\n0.278965 0.889938 0.487143 O\n0.262984 0.854285 0.053662 O\n0.748634 0.374084 0.462267 O\n0.746403 0.375085 0.977242 O\n0.757599 0.870848 0.450239 O\n0.748451 0.876731 0.955690 O\n",
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"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.7240645703296624,
"density_atomic": 0.07719705018260256,
"volume": 1917.1717008605838,
"volume_molar": 7.800998543020978,
"formula_full": "Ca32 Ti12 Mn20 O84",
"formula_reduced": "Ca8Ti3Mn5O21",
"formula_anonymous": "A3B5C8D21",
"energy": -1191.93625345,
"energy_per_atom": -8.053623334121623,
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"total_magnetization": 84.0000024,
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"updated_at": "2021-11-28T01:38:18.352000Z",
"spacegroup": 1
}
]
}