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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=11470",
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"results": [
{
"id": "mp-1185872",
"created_at": "2022-09-04T14:42:14.019840Z",
"structure_string": "Mg1 H3\n1.0\n0.000000 2.352592 2.352592\n2.352592 0.000000 2.352592\n2.352592 2.352592 0.000000\nMg H\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 H\n0.750000 0.750000 0.750000 H\n0.250000 0.250000 0.250000 H\n",
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"H"
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"chemical_system": "H-Mg",
"density": 1.742609729080745,
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"volume": 26.041730685170915,
"volume_molar": 3.9206741955027624,
"formula_full": "Mg1 H3",
"formula_reduced": "MgH3",
"formula_anonymous": "AB3",
"energy": -10.98644388,
"energy_per_atom": -2.74661097,
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"updated_at": "2021-11-28T01:35:37.469000Z",
"spacegroup": 225
},
{
"id": "mp-1104864",
"created_at": "2022-09-04T14:42:14.021080Z",
"structure_string": "Tb6 Pt8\n1.0\n4.290171 -6.651665 0.000000\n4.290171 6.651665 0.000000\n-6.022855 0.000000 5.135702\nTb Pt\n6 8\ndirect\n0.026790 0.280690 0.403906 Tb\n0.280690 0.403906 0.026790 Tb\n0.403906 0.026790 0.280690 Tb\n0.973210 0.719310 0.596094 Tb\n0.719310 0.596094 0.973210 Tb\n0.596094 0.973210 0.719310 Tb\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.060751 0.552533 0.224723 Pt\n0.552533 0.224723 0.060751 Pt\n0.224723 0.060751 0.552533 Pt\n0.939249 0.447467 0.775277 Pt\n0.447467 0.775277 0.939249 Pt\n0.775277 0.939249 0.447467 Pt\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Tb",
"Pt"
],
"chemical_system": "Pt-Tb",
"density": 14.243551807192816,
"density_atomic": 0.04776318209219064,
"volume": 293.11279916354283,
"volume_molar": 12.608332393717609,
"formula_full": "Tb6 Pt8",
"formula_reduced": "Tb3Pt4",
"formula_anonymous": "A3B4",
"energy": -93.33288928,
"energy_per_atom": -6.666634948571429,
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"energy_uncorrected": -93.33288928,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 5.51e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.648000Z",
"spacegroup": 148
},
{
"id": "mp-1285223",
"created_at": "2022-09-04T14:42:14.026396Z",
"structure_string": "Sr8 Mn4 Nb4 O24\n1.0\n-2.965911 2.942043 -3.974412\n0.178502 -5.704948 -7.949140\n-8.541323 -2.583196 3.974643\nSr Mn Nb O\n8 4 4 24\ndirect\n0.314364 0.376172 0.561930 Sr\n0.564249 0.876123 0.812041 Sr\n0.814271 0.376143 0.061917 Sr\n0.064351 0.876021 0.311916 Sr\n0.685788 0.623763 0.438089 Sr\n0.935729 0.123951 0.688080 Sr\n0.185740 0.623862 0.938087 Sr\n0.435817 0.123842 0.187980 Sr\n0.874885 0.249978 0.375007 Mn\n0.124910 0.750066 0.625066 Mn\n0.374735 0.250066 0.874850 Mn\n0.625185 0.749919 0.125085 Mn\n0.500026 0.999971 0.500045 Nb\n0.750036 0.500063 0.750013 Nb\n0.000088 0.000052 0.999973 Nb\n0.250073 0.499970 0.250012 Nb\n0.059696 0.372904 0.313303 O\n0.309463 0.873107 0.563400 O\n0.559664 0.373086 0.813346 O\n0.809516 0.873041 0.063327 O\n0.690627 0.126888 0.436639 O\n0.940306 0.627040 0.686672 O\n0.190415 0.127016 0.936626 O\n0.440332 0.627007 0.186665 O\n0.195334 0.138144 0.471465 O\n0.445175 0.638187 0.721547 O\n0.695278 0.138059 0.971438 O\n0.945092 0.638175 0.221621 O\n0.804653 0.861887 0.528559 O\n0.054836 0.361812 0.778429 O\n0.304644 0.861828 0.028481 O\n0.554811 0.361750 0.278372 O\n0.762372 0.393357 0.548942 O\n0.012254 0.893472 0.799011 O\n0.262089 0.393561 0.048906 O\n0.512291 0.893438 0.299030 O\n0.237727 0.606581 0.451100 O\n0.487640 0.106661 0.700994 O\n0.737757 0.606558 0.951059 O\n0.987779 0.106478 0.200979 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Nb",
"O"
],
"chemical_system": "Mn-Nb-O-Sr",
"density": 5.339542673414509,
"density_atomic": 0.07672858233120337,
"volume": 521.3181162052191,
"volume_molar": 7.8486276913146655,
"formula_full": "Sr8 Mn4 Nb4 O24",
"formula_reduced": "Sr2MnNbO6",
"formula_anonymous": "ABC2D6",
"energy": -329.13824592000003,
"energy_per_atom": -8.228456148000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -305.97824592,
"band_gap": 1.2020000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.725000Z",
"spacegroup": 12
},
{
"id": "mp-1517684",
"created_at": "2022-09-04T14:42:14.044438Z",
"structure_string": "Na1 Sr1 Tb1 Fe1 O6\n1.0\n0.000000 -4.068693 -4.068693\n4.068693 0.000000 -4.068693\n4.068693 -4.068693 -0.000000\nNa Sr Tb Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n-0.000000 -0.000000 -0.000000 Fe\n0.771389 0.228611 0.228611 O\n0.228611 0.771389 0.771389 O\n0.771389 0.228611 0.771389 O\n0.228611 0.771389 0.228611 O\n0.771389 0.771389 0.228611 O\n0.228611 0.228611 0.771389 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Tb",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O-Sr-Tb",
"density": 5.194271761679644,
"density_atomic": 0.07423440622364692,
"volume": 134.70842576517518,
"volume_molar": 8.112331015158956,
"formula_full": "Na1 Sr1 Tb1 Fe1 O6",
"formula_reduced": "NaSrTbFeO6",
"formula_anonymous": "ABCDE6",
"energy": -68.27246925,
"energy_per_atom": -6.827246925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -61.89446925,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.758000Z",
"spacegroup": 216
},
{
"id": "mp-1210791",
"created_at": "2022-09-04T14:42:14.107302Z",
"structure_string": "Lu4 P4 Pd4\n1.0\n3.957644 0.000000 0.000000\n0.000000 6.788686 0.000000\n0.000000 0.000000 7.696860\nLu P Pd\n4 4 4\ndirect\n0.250000 0.530295 0.184927 Lu\n0.750000 0.469705 0.815073 Lu\n0.750000 0.969705 0.684927 Lu\n0.250000 0.030295 0.315073 Lu\n0.250000 0.750387 0.875644 P\n0.750000 0.249613 0.124356 P\n0.750000 0.749613 0.375644 P\n0.250000 0.250387 0.624356 P\n0.250000 0.645995 0.562219 Pd\n0.750000 0.354005 0.437781 Pd\n0.750000 0.854005 0.062219 Pd\n0.250000 0.145995 0.937781 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Lu",
"P",
"Pd"
],
"chemical_system": "Lu-P-Pd",
"density": 10.032970331127096,
"density_atomic": 0.0580290167135311,
"volume": 206.79309558595128,
"volume_molar": 10.377809415122778,
"formula_full": "Lu4 P4 Pd4",
"formula_reduced": "LuPPd",
"formula_anonymous": "ABC",
"energy": -75.61818101,
"energy_per_atom": -6.301515084166667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -75.61818101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.79e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.795000Z",
"spacegroup": 62
},
{
"id": "mp-643547",
"created_at": "2022-09-04T14:42:14.115354Z",
"structure_string": "Co4 H8 S4 O20\n1.0\n-6.057930 -0.000074 3.277172\n6.172017 -0.000008 4.433585\n0.000048 7.813734 -0.000079\nCo H S O\n4 8 4 20\ndirect\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.660801 0.794089 0.291787 H\n0.161852 0.793998 0.791679 H\n0.838128 0.705999 0.291670 H\n0.339195 0.705921 0.791801 H\n0.339199 0.205911 0.708214 H\n0.838148 0.206002 0.208321 H\n0.161871 0.294000 0.708331 H\n0.660805 0.294079 0.208198 H\n0.748957 0.749769 0.840536 S\n0.251039 0.750233 0.340530 S\n0.251043 0.250231 0.159464 S\n0.748961 0.249767 0.659470 S\n0.750083 0.750501 0.365955 O\n0.249913 0.749509 0.865965 O\n0.249917 0.249499 0.634046 O\n0.750087 0.250491 0.134034 O\n0.229461 0.899615 0.449475 O\n0.727942 0.899828 0.949721 O\n0.272097 0.600187 0.449715 O\n0.770552 0.600387 0.949475 O\n0.770539 0.100384 0.550526 O\n0.272059 0.100173 0.050278 O\n0.727903 0.399812 0.550285 O\n0.229448 0.399614 0.050526 O\n0.551476 0.656789 0.729689 O\n0.053873 0.656759 0.228910 O\n0.946108 0.843220 0.728895 O\n0.448505 0.843210 0.229666 O\n0.448524 0.343211 0.270311 O\n0.946127 0.343241 0.771090 O\n0.053892 0.156780 0.271104 O\n0.551495 0.156790 0.770333 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Co",
"H",
"S",
"O"
],
"chemical_system": "Co-H-O-S",
"density": 3.123494833167299,
"density_atomic": 0.09784988041644103,
"volume": 367.9105160556862,
"volume_molar": 6.154469207698839,
"formula_full": "Co4 H8 S4 O20",
"formula_reduced": "CoH2SO5",
"formula_anonymous": "ABC2D5",
"energy": -229.07765457,
"energy_per_atom": -6.3632681825,
"energy_above_hull": null,
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"energy_uncorrected": -208.78565457,
"band_gap": 1.172,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.868000Z",
"spacegroup": 15
},
{
"id": "mp-685293",
"created_at": "2022-09-04T14:42:14.126133Z",
"structure_string": "Li21 Mn33 O72\n1.0\n5.056550 -0.056985 2.965345\n1.631791 4.786356 2.965345\n0.010875 0.007690 53.346369\nLi Mn O\n21 33 72\ndirect\n0.129487 0.129487 0.011744 Li\n0.125788 0.125788 0.125713 Li\n0.125785 0.125785 0.235562 Li\n0.874343 0.874343 0.096060 Li\n0.127060 0.127060 0.346774 Li\n0.125657 0.125657 0.459495 Li\n0.872940 0.872940 0.208781 Li\n0.874215 0.874215 0.319993 Li\n0.114500 0.114500 0.570730 Li\n0.874212 0.874212 0.429843 Li\n0.126522 0.126522 0.679067 Li\n0.499819 0.499819 0.611376 Li\n0.870513 0.870513 0.543812 Li\n0.117385 0.117385 0.794399 Li\n0.887985 0.887985 0.651372 Li\n0.500000 0.500000 0.777778 Li\n0.112015 0.112015 0.904184 Li\n0.882615 0.882615 0.761158 Li\n0.500181 0.500181 0.944179 Li\n0.873478 0.873478 0.876489 Li\n0.885500 0.885500 0.984825 Li\n0.002947 0.498902 0.054448 Mn\n0.498902 0.002947 0.054448 Mn\n0.506225 0.506225 -0.002244 Mn\n0.501566 0.501566 0.054432 Mn\n0.001457 0.503066 0.166773 Mn\n0.497902 0.497902 0.110530 Mn\n0.499912 0.499912 0.166783 Mn\n0.000000 0.500000 0.277778 Mn\n0.503066 0.001457 0.166773 Mn\n0.497789 0.497789 0.222288 Mn\n0.500000 0.500000 0.277778 Mn\n-0.001457 0.496934 0.388783 Mn\n0.502211 0.502211 0.333267 Mn\n0.500000 0.000000 0.277778 Mn\n0.500088 0.500088 0.388773 Mn\n0.997053 0.501098 0.501108 Mn\n0.496934 -0.001457 0.388783 Mn\n0.501098 0.997053 0.501108 Mn\n0.502098 0.502098 0.445025 Mn\n0.498434 0.498434 0.501124 Mn\n0.998530 0.498373 0.611281 Mn\n0.498373 0.998530 0.611281 Mn\n0.493775 0.493775 0.557800 Mn\n-0.003971 0.502555 0.722139 Mn\n0.502615 0.502615 0.665805 Mn\n0.502555 -0.003971 0.722139 Mn\n0.501141 0.501141 0.722242 Mn\n0.003971 0.497445 0.833416 Mn\n0.498859 0.498859 0.833313 Mn\n0.001470 0.501627 0.944274 Mn\n0.497445 0.003971 0.833416 Mn\n0.501627 0.001470 0.944274 Mn\n0.497385 0.497385 0.889751 Mn\n0.267151 0.267151 0.028191 O\n0.264539 0.264539 0.078902 O\n0.270248 0.707831 0.028846 O\n0.707831 0.270248 0.028846 O\n0.284914 0.747007 0.078914 O\n0.266563 0.266563 0.139155 O\n0.747007 0.284914 0.078914 O\n0.267936 0.267936 0.191021 O\n0.260282 0.713064 0.142416 O\n0.736781 0.736781 0.030947 O\n0.735746 0.735746 0.080640 O\n0.713064 0.260282 0.142416 O\n0.262074 0.262074 0.250582 O\n0.293534 0.730887 0.193117 O\n0.730887 0.293534 0.193117 O\n0.733988 0.733988 0.142182 O\n0.267371 0.267371 0.301420 O\n0.255970 0.713674 0.249154 O\n0.713674 0.255970 0.249154 O\n0.730685 0.730685 0.195188 O\n0.286326 0.744030 0.306402 O\n0.269315 0.269315 0.360368 O\n0.266012 0.266012 0.413373 O\n0.744030 0.286326 0.306402 O\n0.269113 0.706466 0.362439 O\n0.732629 0.732629 0.254135 O\n0.706466 0.269113 0.362439 O\n0.737926 0.737926 0.304974 O\n0.264254 0.264254 0.474916 O\n0.286936 0.739718 0.413140 O\n0.252993 0.715086 0.476642 O\n0.263219 0.263219 0.524608 O\n0.732064 0.732064 0.364534 O\n0.739718 0.286936 0.413140 O\n0.715086 0.252993 0.476642 O\n0.733437 0.733437 0.416401 O\n0.256671 0.256671 0.585671 O\n0.292169 0.729752 0.526710 O\n0.254671 0.254671 0.633681 O\n0.729752 0.292169 0.526710 O\n0.735461 0.735461 0.476654 O\n0.258252 0.710957 0.581781 O\n0.732849 0.732849 0.527365 O\n0.710957 0.258252 0.581781 O\n0.289499 0.742873 0.639837 O\n0.266227 0.266227 0.695648 O\n0.261146 0.261146 0.745462 O\n0.742873 0.289499 0.639837 O\n0.270035 0.706656 0.695828 O\n0.745972 0.745972 0.588448 O\n0.706656 0.270035 0.695828 O\n0.742273 0.742273 0.636708 O\n0.248399 0.248399 0.810870 O\n0.291103 0.747665 0.745186 O\n0.260434 0.260434 0.857195 O\n0.739566 0.739566 0.698361 O\n0.252335 0.708897 0.810369 O\n0.747665 0.291103 0.745186 O\n0.708897 0.252335 0.810369 O\n0.751601 0.751601 0.744686 O\n0.257727 0.257727 0.918847 O\n0.293344 0.729965 0.859727 O\n0.257127 0.710501 0.915718 O\n0.254028 0.254028 0.967108 O\n0.729965 0.293344 0.859727 O\n0.738854 0.738854 0.810094 O\n0.710501 0.257127 0.915718 O\n0.733773 0.733773 0.859907 O\n0.289043 0.741748 0.973774 O\n0.741748 0.289043 0.973774 O\n0.745329 0.745329 0.921875 O\n0.743329 0.743329 0.969884 O\n",
"nsites": 126,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9861390725210444,
"density_atomic": 0.09723430066317962,
"volume": 1295.8390109315949,
"volume_molar": 6.193432481054955,
"formula_full": "Li21 Mn33 O72",
"formula_reduced": "Li7Mn11O24",
"formula_anonymous": "A7B11C24",
"energy": -952.44697117,
"energy_per_atom": -7.559102945793651,
"energy_above_hull": null,
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"energy_uncorrected": -847.93897117,
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"updated_at": "2021-11-28T01:35:38.788000Z",
"spacegroup": 12
},
{
"id": "mp-728959",
"created_at": "2022-09-04T14:42:14.127271Z",
"structure_string": "Ca1 V2 P2 H8 O14\n1.0\n-6.396745 0.000000 0.000000\n-0.025597 -6.429202 0.000000\n0.419371 1.666394 6.442694\nCa V P H O\n1 2 2 8 14\ndirect\n0.524713 0.465889 0.156073 Ca\n0.828715 0.494878 0.694330 V\n0.320911 0.940515 0.525560 V\n0.330036 0.464052 0.619964 P\n0.832627 0.964136 0.602192 P\n0.971419 0.477290 0.095645 H\n0.899272 0.716458 0.176619 H\n0.418770 0.884877 0.056956 H\n0.222475 0.732647 0.013965 H\n0.186872 0.246271 0.236521 H\n0.164356 0.179202 0.984795 H\n0.660081 0.066126 0.270002 H\n0.787101 0.085795 0.078297 H\n0.783603 0.447749 0.441941 O\n0.322456 0.008781 0.777540 O\n0.350989 0.615673 0.473208 O\n0.140393 0.522705 0.753003 O\n0.307801 0.236327 0.468433 O\n0.523867 0.480689 0.775490 O\n0.856072 0.196050 0.737881 O\n0.010139 0.906719 0.446691 O\n0.828407 0.817041 0.751717 O\n0.627137 0.936164 0.456133 O\n0.861060 0.581968 0.070919 O\n0.331074 0.796855 0.123070 O\n0.165094 0.300986 0.109425 O\n0.648959 0.105955 0.133932 O\n",
"nsites": 27,
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"elements": [
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"V",
"P",
"H",
"O"
],
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